# MATLANTIS --- ## 固定ページ - [メンテナンス](https://matlantis.com/ja/maintenance/): - [Home - 日本語](https://matlantis.com/ja/home-%e6%97%a5%e6%9c%ac%e8%aa%9e/): - [採用情報](https://matlantis.com/ja/company/careers/): dummy - [Matlantisポータブルガイド](https://matlantis.com/ja/request-info/): PDF : 7689KB（日本語） この... - [トップメッセージ](https://matlantis.com/ja/company/message/): 当社は革新的な材料・素材の創出を可能にす... - [引用方法（Citation）](https://matlantis.com/ja/cases/citation/): 引用方法の例は以下となります。“Calc... - [会社概要](https://matlantis.com/ja/company/profile/): 会社名 Matlantis株式会社 設立... - [Resources](https://matlantis.com/ja/resources/): - [Home](https://matlantis.com/ja/): Matlantisは、材料科学とAIを融合した原子レベルのシミュレータです。第一原理計算に匹敵する精度と圧倒的な計算速度で、材料開発を革新します。 - [Support](https://matlantis.com/ja/support/): - [Matlantisのお客様・コミュニティ](https://matlantis.com/ja/company/client/): - [Matlantis™利用規約](https://matlantis.com/ja/terms/): - [資料請求](https://matlantis.com/ja/thanks-request-info/): この資料はMatlantisのサービスに... - [セキュリティホワイトペーパー<br><span>MatlantisのISO/IEC 27017に基づくセキュリティ要求事項への取り組み</span>](https://matlantis.com/ja/security-white-paper/): はじめに セキュリティホワイトペーパーの... - [Publications](https://matlantis.com/ja/publications/): - [クラウドサービス情報セキュリティポリシー](https://matlantis.com/ja/cloud-security/): Matlantis株式会社（以下、当社）... - [情報セキュリティポリシー](https://matlantis.com/ja/security/): Matlantis株式会社（以下、当社）... - [ヘルプ](https://matlantis.com/ja/help/): Q. ログインできません。どうしたらよい... - [Privacy Policy](https://matlantis.com/ja/privacy/): このプライバシーポリシーは、Matlan... - [Product](https://matlantis.com/ja/product/): 高い汎用性と精度を備えた、独自のNNP（Neural Network Potential）。 Matlantisは従来の原子シミュレータに深層学習モデルを組み込んだNeural Network Potential（NNP）に基づいて、原子スケールで材料の挙動を再現して大規模な材料探索を行うことのできる汎用原子レベルシミュレータです。 - [コンタクト](https://matlantis.com/ja/contact/): Matlantis™に関するお問い合せ ※営業を目的としたお問合せはご遠慮ください ※ご契約ユーザの方はMatlantis環境下のContactタブよりご質問下さい。 - [Company](https://matlantis.com/ja/company/): 革新的なマテリアルの創出に貢献し、持続可能な世界の実現を目指します。PFCCは革新的な材料・素材の創出を可能にすることで、持続可能な世界を実現することをミッションに掲げています。 - [Cases](https://matlantis.com/ja/cases/): Matlantisを用いた、ユーザーの声・計算事例・論文はこちら --- ## 投稿 --- ## News - [【ご案内】Webサイト改修に伴うサイトアクセスの一時停止について](https://matlantis.com/ja/news/maintenance-notice-20250701/): 平素よりMatlantisをご利用いただ... - [【計算事例公開】LightPFPを用いたSiO₂ドライエッチングシミュレーション](https://matlantis.com/ja/news/sio2-dry-etching-lightpfp/): 計算事例ページに新たなMatlantis... - [Matlantis User Conference 2025 ポスター募集](https://matlantis.com/ja/news/matlantis-user-conference2025-poster/): Matlantis User Confe... - [PFCC、2025年7月1日付で「Matlantis」に商号変更](https://matlantis.com/ja/news/news-20250603/): ～会社名とプロダクト名を統一し、さらなる... - [【株式会社クラレ様】Matlantis™活用事例を公開](https://matlantis.com/ja/news/information-kuraray-usecase-of-matlantis/): 株式会社クラレ様のMatlantis活用... - [汎用機械学習ポテンシャルの総説論文が公開されました](https://matlantis.com/ja/news/a-comprehensive-review-on-universal-machine-learning-interatomic-potentials-has-been-published/): Matlantisのコア技術であるAIモ... - [PFCCとENEOSは、NVIDIAソフトウェアを活用したAI駆動による潤滑油・液浸冷却液の探索・最適化を加速](https://matlantis.com/ja/news/news-20240327/): 株式会社Preferred Comput... - [【計算事例公開】ALD前駆体とSi基板との表面反応機構解析](https://matlantis.com/ja/news/analysis-of-urface-reaction-mechanism-between-ald-precursor-and-substrate/): 計算事例ページに新たなMatlantis... - [Atomistic Simulation Tutorialへのコード実行機能追加のお知らせ](https://matlantis.com/ja/news/announcement-of-new-code-execution-feature-in-atomistic-simulation-tutorial/): この度、PFCCが提供するオンライン学習... - [「ISO/IEC 27001」および「ISO/IEC 27017」認証取得のお知らせ](https://matlantis.com/ja/news/news-20250123-iso27001-iso27017/): 日頃よりMatlantisをご利用いただ... - [PFCC、Matlantisの新機能 LightPFPを正式販売開始<br>～原子数が現状の10倍以上の大規模なシミュレーションが可能に～](https://matlantis.com/ja/news/news20240121-pfcc-matlantis-launch-lightpfp/): 株式会社Preferred Comput... - [セキュリティホワイトペーパーの公開に伴うMatlantis<sup>TM</sup>サービス仕様書改定のお知らせ（改定日 2024年12月3日）](https://matlantis.com/ja/news/matlantis-service-specifications-due-to-publication-of-security-white-paper/): 日頃よりMatlantisをご利用いただ... - [【計算事例公開】アンモニア合成触媒開発のための触媒スクリーニング](https://matlantis.com/ja/news/ammonia-synthesis-catalyst-screening/): ＥＮＥＯＳ株式会社より提供されたMatl... - [Webサイト一部リニューアルに伴う表示の不具合について](https://matlantis.com/ja/news/regarding-display-issues-due-to-website-renewal-20241015/): この度、当Webサイトの一部をリニューア... - [PFPモデル v7.0.0リリース（メジャーアップデート）のお知らせ](https://matlantis.com/ja/news/pfp-v7-release/): この度、Matlantisのコア技術とな... - [米MITのJu Li教授がPFCCのテクニカルアドバイザーに就任](https://matlantis.com/ja/news/prof-ju-li-as-technical-adviser/): 株式会社Preferred Comput... - [【計算事例公開】NEB法を用いたMOFのCO<sub>2</sub>吸着ダイナミクスの解析](https://matlantis.com/ja/news/publication-of-analysis-of-co2-adsorption-dynamics-of-mof-using-neb-method/): 東京工業大学より提供されたMatlant... - [PFCC、三菱商事と業務資本提携<br>材料探索分野の汎用原子レベルシミュレータMatlantisの海外展開で連携](https://matlantis.com/ja/news/business-and-capital-alliance-with-mc/): 株式会社Preferred Comput... - [【AGC株式会社様】Matlantisの活用事例を公開](https://matlantis.com/ja/news/information-agc-usecase-of-matlantis/): AGC株式会社様のMatlantis活用... - [GRRM20 with Matlantis 適用事例公開](https://matlantis.com/ja/news/grrm20-with-matlantis-casestudy/): GRRM20 with Matlantis の計算速度の高速化や大規模系への応用可能性を示すため、周期境界系での反応経路探索として、白金触媒上での 1) 一酸化炭素の酸化反応、2) メチルシクロヘキサン（MCH）の脱水素反応の反応経路探索を実行しました。 - [Matlantis™利用規約及びサービス仕様書改定のお知らせ（改定日 2024年4月1日）](https://matlantis.com/ja/news/update-service-specification-20240401/): Matlantisをご利用いただき、誠にありがとうございます。 このたび、「Matlantis™利用規約」及び「Matlantisサービス仕様書」の内容を一部改定することになりました（改定日：2024年4月1日）詳細につきましては記事をクリックいただけますと確認いただけます。 - [HPCシステムズ・Preferred Computational Chemistry・ＥＮＥＯＳ 「GRRM20 with Matlantis」を共同開発 <br>化学反応経路を自動探索して、研究開発を加速させるソリューションを提供](https://matlantis.com/ja/news/grrm20-with-matlantis/): HPC システムズ株式会社、、株式会社Preferred Computational ChemistryおよびＥＮＥＯＳ株式会社は、共同開発した「GRRM20 withMatlantis」の提供を開始します。MatlantisTM 上でGRRM を用いることにより、革新的な計算速度で化学反応経路の自動探索を実現します。 - [PFPモデル v5.0.0リリース（メジャーアップデート）のお知らせ](https://matlantis.com/ja/news/pfp-validation-for-public-v5-0-0/): 2021年7月のMatlantisのリリース以降、約半年に1回のアップデートを行い、2024年2月現在では最新版となるv5.0.0が提供されています。 ここでは、最新版となるv5.0.0の検証結果について紹介いたします。 - [材料探索を高速化する汎用原子レベルシミュレータ Matlantisを欧州で提供開始](https://matlantis.com/ja/news/matlantis-eu-launch/): 株式会社Preferred Comput... - [【講座ご案内】<br>Matlantisユーザー向けにスキルアップNeXt社との<br>材料開発分野の人材育成プログラムを提供<br>～材料化学と情報科学の知識を持った人材の育成を支援～](https://matlantis.com/ja/news/collaboration-with-skill-up-next/): 株式会社スキルアップNeXtと材料開発分野の人材育成において連携することとなりました。本教育プログラムは、計算化学によって革新的な材料を効率的かつ効果的に生み出すマテリアルズ・インフォマティクス(MI)分野の人材を育成することを目的としています。 - [【機能連携に関するご案内】<br>アドバンスソフト社の「Advance/NanoLabo」と<br>Preferred Computational Chemistry社の「Matlantis」](https://matlantis.com/ja/news/collaborate-on-functionality-advancesoft-and-pfcc/): アドバンスソフト株式会社と株式会社Preferred Computational Chemistry (以下PFCC) は、素材開発におけるDX強化に向けて、機能連携することとなりました。この連携により、Advance/NanoLabo 上でモデリングした構造に関して、Matlantis 上でよりスムーズに様々なシミュレーションを実施することが可能となります。 - [【花王株式会社様】Matlantisの活用事例を公開](https://matlantis.com/ja/news/information-kao-usecase-of-matlantis/): 花王株式会社様のMatlantis活用事... - [PFP v4 バリデーション](https://matlantis.com/ja/news/pfp-v4-validation/): 概要 2021年7月のMatlantis... - [適格請求書発行事業者登録番号のお知らせ](https://matlantis.com/ja/news/pfcc-qualified-billing-business-registration-number/): 2023年10月1日に施行される適格請求... - [Preferred Computational Chemistry事業開始2周年のお知らせ](https://matlantis.com/ja/news/pfcc-2years-anniversary/): Preferred Computatio... - [材料探索を高速化する汎用原子レベルシミュレータ Matlantisを米国で提供開始](https://matlantis.com/ja/news/matlantis-us-launch/): 株式会社Preferred Networ... - [Matlantis™利用規約改定のお知らせ（改定日 2023年4月1日）](https://matlantis.com/ja/news/terms-of-use-revised-20230401/): Matlantisをご利用いただき、誠に... - [【兵庫県立大学 鷲津先生】Matlantis™を活用した計算事例を公開](https://matlantis.com/ja/news/university_of_hyogo_washizulab_zndtp/): 兵庫県立大学 鷲津研究室様のMatlan... - [【早稲田大学 関根先生】Matlantis™を活用した計算事例を公開](https://matlantis.com/ja/news/waseda_sekinelab-cu2in/): 早稲田大学 関根研究室 様のMatlan... - [PFPモデル v4.0.0リリース（メジャーアップデート）のお知らせ](https://matlantis.com/ja/news/pfp-v4-0-0-release/): Matlantisをご利用いただき、誠に... - [Matlantis™に関するperspective論文が公開されました](https://matlantis.com/ja/news/pfp-perspective/): Matlantisのコア技術である汎用ニ... - [【信州大学 久間先生】Matlantis™を活用した論文が公開されました](https://matlantis.com/ja/news/shinshu_dr-hisama/): Matlantis™を活用した論文が公開... - [Matlantis™利用規約改定のお知らせ（改定日 2023年2月1日）](https://matlantis.com/ja/news/terms-of-use-revise-20230201/): Matlantisをご利用いただき、誠に... - [Privacy Policy改定のお知らせ（改定日 2022年12月5日）](https://matlantis.com/ja/news/privacy-policy-renew-20221205/): Matlantisをご利用いただき、誠に... - [Atomistic simulation tutorial v1.2.0 の公開](https://matlantis.com/ja/news/atomistic-simulation-tutorial-v120/): Atomistic simulation... - [PFCC Linkedinページ開設のお知らせ](https://matlantis.com/ja/news/pfcc-linkedin-page/): このたび、PFCCの公式Linkedin... - [PFPモデル v3.0.0リリース（メジャーアップデート）のお知らせ](https://matlantis.com/ja/news/pfp-v3-0-0-release/): Matlantisをご利用いただき、誠に... - [Matlantisを活用した論文のプレプリントが公開されました](https://matlantis.com/ja/news/matlantis-journal-shinshu-cyber-catalysis/): “Cyber Catalysis: N2... - [Preferred Computational Chemistry事業開始1周年記念特設ページ公開](https://matlantis.com/ja/news/preferred-computational-chemistry-1st-anniversary/): Preferred Computatio... - [Atomistic simulation tutorial の公開](https://matlantis.com/ja/news/atomistic-simulation-tutorial/): 原子シミュレーションを活用した材料開発の... - [Nature Communicationsに掲載されたPFPの論文が、Editor's Highlightsに選ばれました](https://matlantis.com/ja/news/nature-communications-editors-highlights/): Nature Communication... - [Matlantis™を支えるコア技術「PFP」に関する論文が学術誌Nature Communicationsに掲載](https://matlantis.com/ja/news/pfp-journal-naturecommunications/): Matlantis™を支えるコア技術「P... - [Matlantis™利用規約改定のお知らせ（改定日 2022年5月20日）](https://matlantis.com/ja/news/terms-of-use-20220520/): Matlantisをご利用いただき、誠に... - [Matlantisに関する論文更新のお知らせ](https://matlantis.com/ja/news/updated-paper-on-matlantis/): arXivに掲載しているPFPのプレプリ... - [matlantis-contribリポジトリの公開](https://matlantis.com/ja/news/matlantis-contrib-release/): PFCCでは、Matlantis™を用い... - [PFPモデル v2.0.0リリース（メジャーアップデート）のお知らせ](https://matlantis.com/ja/news/new-release-pfp-model-v2-0-0/): Matlantisをご利用いただき、誠に... - [Matlantis™利用規約改定のお知らせ（改定日 2022年2月1日）](https://matlantis.com/ja/news/updates-to-matlantis-terms-of-use-effective-2022-2-1/): Matlantisをご利用いただき、誠に... - [Privacy Policy改定のお知らせ（改定日 2021年7月21日）](https://matlantis.com/ja/news/privacy-policy-20210721/): Matlantisをご利用いただき、誠に... - [PFCC、新物質開発や材料探索を高速化する汎用原子レベルシミュレータMatlantisをクラウドサービスとして提供開始](https://matlantis.com/ja/news/pfcc-launches-matlantis-atomistic-simulator-as-cloud-based-service/): 株式会社Preferred Networ... - [Matlantisを用いて計算した論文を公開](https://matlantis.com/ja/news/new-research-using-matlantis/): - [Matlantisの関連論文を公開](https://matlantis.com/ja/news/new-research-article/): New research article - [汎用原子レベルシミュレータMatlantisのWebサイトを公開](https://matlantis.com/ja/news/lanched-matlantis-website/): Lanched Matlantis we... --- ## Case-study - [従来2〜3年かかっていた検証を、Matlantis導入により1.5か月に短縮。計算から始まる開発プロセスでスピードと効率を飛躍的に向上](https://matlantis.com/ja/case-study/kuraray/): 化学産業がグローバルでの競争力が求められ... - [従来の「実験ありき」から、Matlantisで計算してから実験する開発プロセスが可能に](https://matlantis.com/ja/case-study/agc/): AGC株式会社様で材料研究開発を担う３名の研究者に、Matlantis導入の経緯や、各部署での使い方などについてお話を伺いました。 - [商品開発期間の短縮に取り組む花王が、開発のスピードアップに貢献するMatlantisを使いこなし、計算化学で実験の先回りを実現](https://matlantis.com/ja/case-study/kao-usecase-of-matlantis/): 花王では、計算によって理想とする触媒の探索を行うことで、開発期間を短縮する構想を立てました。そこにMatlantisを組み込むことで、触媒開発期間の短縮に成功しました。この取り組みについて、今後の展望も含めて研究開発部門　解析科学研究所の4名にお話をお聞きしました。 - [年間約1,000万構造の計算が可能なMatlantisを活かし、自分たちのデータベース作成と新たな探索アプローチが可能に](https://matlantis.com/ja/case-study/toyota-usecases/): ユーザ様の声を聞いてみました！【他社Matlantisを比較したときの違い】Matlantisは自由度が高く、計算担当者の要望に対して、ライブラリなどを自由に足して対応することができます。【作業効率の変化】3カ月程度要する作業が、Matlantisを活用した新たな方法では、わずか1週間程度に時間短縮されました。 - [高速な汎用原子レベルシミュレータが触媒開発に変革をもたらす高速な汎用原子レベルシミュレータが触媒開発に変革をもたらす](https://matlantis.com/ja/case-study/case1/): 計算化学専門家 矢山様の声 従来の分子シ... --- ## Partner - [AkzoNobel](https://matlantis.com/ja/partner/akzonobel/): - [AGC](https://matlantis.com/ja/partner/agc20230222/): （20230222） - [atomis](https://matlantis.com/ja/partner/atomis/): - [北海道大学](https://matlantis.com/ja/partner/hokkaido-univ/): （20230126） - [HYUNDAI](https://matlantis.com/ja/partner/hyundai/): - [名古屋工業大学](https://matlantis.com/ja/partner/%e5%90%8d%e5%8f%a4%e5%b1%8b%e5%b7%a5%e6%a5%ad%e5%a4%a7%e5%ad%a6%ef%bc%8820220701%ef%bc%89/): （20220701） - [Panasonic](https://matlantis.com/ja/partner/panasonic%ef%bc%8820220701%ef%bc%89/): （20220701） - [Resonac](https://matlantis.com/ja/partner/resonac/): - [東京科学大学](https://matlantis.com/ja/partner/%e6%9d%b1%e4%ba%ac%e5%b7%a5%e6%a5%ad%e5%a4%a7%e5%ad%a6%ef%bc%8820220701%ef%bc%89/): （20220701） - [SCREENホールディングス](https://matlantis.com/ja/partner/screen%e3%83%9b%e3%83%bc%e3%83%ab%e3%83%87%e3%82%a3%e3%83%b3%e3%82%b0%e3%82%b9/): - [トヨタバッテリー株式会社](https://matlantis.com/ja/partner/toyotabattery/): - [早稲田大学](https://matlantis.com/ja/partner/%e6%97%a9%e7%a8%b2%e7%94%b0%e5%a4%a7%e5%ad%a6%ef%bc%8820220701%ef%bc%89/): （20220701） - [ENEOS](https://matlantis.com/ja/partner/eneos%ef%bc%8820220701%ef%bc%89/): （20220701） - [Preferred Networks](https://matlantis.com/ja/partner/pfn%ef%bc%8820220701%ef%bc%89/): （20220701） --- ## Calculation - [LightPFPを用いたSiO₂ドライエッチングシミュレーション](https://matlantis.com/ja/calculation/sio2-dry-etching-simulation-using-lightpfp/): HFガスを用いたSiO2のドライエッチングを再現可能なLightPFPモデルを、アクティブラーニングを用いて作成しました。LightPFPの反応経路解析の結果はDFTレベルの精度を示しており、さらに、大規模なドライエッチングプロセスのシミュレーションでは、2nm のエッチング孔を形成する様子を再現しました。 - [ALD前駆体とSi基板との表面反応機構解析](https://matlantis.com/ja/calculation/analysis-of-urface-reaction-mechanism-between-ald-precursor-and-substrate/): テーマ概要 原子層堆積法（Atomic ... - [アンモニア合成触媒開発のための触媒スクリーニング](https://matlantis.com/ja/calculation/ammonia-synthesis-catalyst-screening/): 計算条件 参考文献 事例提供者プロフィー... - [NEB法を用いたMOFのCO<sub>2</sub>吸着ダイナミクスの解析](https://matlantis.com/ja/calculation/analysis-of-co2-adsorption-dynamics-of-mof-using-neb-method/): 計算結果と展望 MOF②におけるCO2吸... - [Hildebrand溶解度パラメータの算出](https://matlantis.com/ja/calculation/calculation-of-hildebrand-solubility-parameters/): 参考文献 事例提供者プロフィール 株式会... - [金属-樹脂複合材料における応力-ひずみ曲線の計算](https://matlantis.com/ja/calculation/stress-strain-curve-of-metal-polymer-interface/): - [GRRM20 with Matlantis 適用事例](https://matlantis.com/ja/calculation/grrm20-with-matlantis-case-study/): 概要 GRRM20 with Matla... - [弾性定数計算による分子結晶のスクリーニング](https://matlantis.com/ja/calculation/elastic-constant-calculation/): 計算結果と展望 ヤング率の計算値は実験に... - [エポキシ分子の熱分解シミュレーション](https://matlantis.com/ja/calculation/thermal-decomposition-of-epoxy-molecules/): テーマ概要 エポキシ樹脂の熱分解反応は、... - [三元系相図の計算予測](https://matlantis.com/ja/calculation/ternary_phase_diagram/): この記事では、PFPの結晶構造におけるエネルギーの精度を評価するため、PFPとDFTのそれぞれで相図(0 Kで組成比に注目したもの)を描き、比較を確認することができます。■ 株式会社Preferred Computational Chemistry (PFCC) ■ 代表取締役社長　岡野原 大輔 - [層状材料CaSi<sub>2</sub>F<sub>x</sub> (0<x <1.5)の相変態](https://matlantis.com/ja/calculation/casi2fx/): この記事では、層状材料CaSi2Fxを用いた計算モデル、計算方法や計算結果について詳細に記載しています。 - [高分子材料の密度計算](https://matlantis.com/ja/calculation/density-of-polymeric-materials/): ポリマー材料には様々な用途があるが､例えば薄型レンズ等の光学デバイスでも実用化されている｡しかし分子間相互作用やパッキング状態等も考慮しようとすると､計算コストが大きく上昇する課題があった｡そこで PFP を用いて高分子の密度計算を行い、屈折率を予測する手法を検討した。 - [ZnDTP潤滑油添加剤の表面反応ダイナミクス](https://matlantis.com/ja/calculation/university-of-hyogo-washizu-lab-1/): 兵庫県立大学・鷲津研究室／化学反応を観察可能かつ各種元素の組合せに対応するMatlantisを用いて、ZnDTPの化学反応ダイナミクスを計算しました。 - [銅-インジウム金属間化合物の反応温度下における表面組成解析](https://matlantis.com/ja/calculation/waseda-sekinelab-case-study/): 早稲田大学・関根研究室／Cu-In金属間化合物の反応温度での表面状態を明らかにするために、nmオーダーのクラスターモデルに対してMatlantisを用いて分子動力学(MD)計算を行いました。 - [シリコン酸化膜表面を模した系でのTMAの反応解析](https://matlantis.com/ja/calculation/silicon-tma-tel/): 東京エレクトロン株式会社／Matlantisを用いた計算事例。 - [マグネシウムイオン導電性酸化物の分子動力学計算](https://matlantis.com/ja/calculation/molecular-dynamics-calculations-of-magnesium-ion-conducting-oxides/): 名古屋工業大学　中山研究室／高速かつ高精度なMatlantisを使って、比較的大きな構造モデルを用い、マグネシウムイオンの伝導性を評価しました。 - [ガーネット型酸化物材料のリチウムイオン導電性評価](https://matlantis.com/ja/calculation/evaluation-of-lithium-ion-conductivity-of-garnet-type-oxide-materials/): 参考文献 事例提供者プロフィール 名古屋... - [コバルト触媒におけるCO解離反応の活性化エネルギー](https://matlantis.com/ja/calculation/calculation-of-the-activation-barrier-for-co-dissociation-on-cobalt-fischer-tropsch-catalysts/): 参考文献 - [MOF-74NiにおけるH<sub>2</sub>O分子の吸着と拡散挙動](https://matlantis.com/ja/calculation/adsorption-and-dynamics-of-h2o-molecules-in-mof-74ni/): 参考文献 - [逆非平衡分子動力学シミュレーションによる液体粘度の予測](https://matlantis.com/ja/calculation/prediction-of-fluid-viscosity-of-alkanes-by-reverse-non-equilibrium-molecular-dynamics-simulation/): 参考文献 - [硫化物固体電解質中のLi拡散](https://matlantis.com/ja/calculation/li-diffusion-in-li10gep2s12-sulfide-solid-electrolyte/): References --- ## Research - [Crystal structure prediction of organic molecules by machine learning-based lattice sampling and structure relaxation](https://matlantis.com/ja/publications/crystal-structure-prediction-of-organic-molecules-by-machine-learning-based-lattice-sampling-and-structure-relaxation/): - [Predicting CO Adsorption on Multi-elemental Alloy through Machine Learning Analysis of Ternary Components](https://matlantis.com/ja/publications/predicting-co-adsorption-on-multi-elemental-alloy-through-machine-learning-analysis-of-ternary-components/): - [Universal Neural Network Potential Study of the Pt/CO Heterogeneous Catalytic System](https://matlantis.com/ja/publications/universal-neural-network-potential-study-of-the-pt-co-heterogeneous-catalytic-system/): - [Surface Steric Effect in Heterogeneous Catalysis as the Origin of the High Activity Induced by Strong Metal–Support Interactions](https://matlantis.com/ja/publications/surface-steric-effect-in-heterogeneous-catalysis-as-the-origin-of-the-high-activity-induced-by-strong-metal-support-interactions/): - [Anion Intercalation and Selectivity in NiFe LDH: Insights from Neural Network-Enhanced Molecular Dynamics](https://matlantis.com/ja/publications/anion-intercalation-and-selectivity-in-nife-ldh-insights-from-neural-network-enhanced-molecular-dynamics/): - [Long Time CO<sub>2</sub> Storage Under Ambient Conditions in Isolated Voids of a Porous Coordination Network Facilitated by the “Magic Door” Mechanism](https://matlantis.com/ja/publications/long-time-co2-storage-under-ambient-conditions-in-isolated-voids-of-a-porous-coordination-network-facilitated-by-the-magic-door-mechanism/): - [Oxidative Dehydrogenation of Ethane Combined with CO₂ Splitting via Chemical Looping on In₂O₃ Modified with Ni–Cu Alloy](https://matlantis.com/ja/publications/oxidative-dehydrogenation-of-ethane-combined-with-co%e2%82%82-splitting-via-chemical-looping-on-in2o3-modified-with-nicu-alloy/): - [Molecular Dynamics Simulation of Polymer Electrolyte Membrane for Understanding Structure and Proton Conductivity at Various Hydration Levels Using Neural Network Potential](https://matlantis.com/ja/publications/molecular-dynamics-simulation-of-polymer-electrolyte-membrane-for-understanding-structure-and-proton-conductivity-at-various-hydration-levels-using-neural-network-potential/): - [Comparison of Computational Methods for Simulating Depolymerization Reaction](https://matlantis.com/ja/publications/comparison-of-computational-methods-for-simulating-depolymerization-reaction/): - [A practical guide to machine learning interatomic potentials – Status and future](https://matlantis.com/ja/publications/a-practical-guide-to-machine-learning-interatomic-potentials-status-and-future/): - [Defect-Driven Evolution of Oxo-Coordinated Cobalt Active Sites with Rapid Structural Transformation for Efficient Water Oxidation](https://matlantis.com/ja/publications/defect-driven-evolution-of-oxo-coordinated-cobalt-active-sites-with-rapid-structural-transformation-for-efficient-water-oxidation/): - [Tunable Ion Energy Barrier Modulation through Aliovalent Halide Doping for Reliable and Dynamic Memristive Neuromorphic Systems](https://matlantis.com/ja/publications/tunable-ion-energy-barrier-modulation-through-aliovalent-halide-doping-for-reliable-and-dynamic-memristive-neuromorphic-systems/): - [Constructing Reversible Li Deposition Interfaces by Tailoring Lithiophilic Functionalities of Heteroatom-Doped Graphene Interlayer for Highly Stable Li Metal Anodes](https://matlantis.com/ja/publications/constructing-reversible-li-deposition-interfaces-by-tailoring-lithiophilic-functionalities-of-heteroatom-doped-graphene-interlayer-for-highly-stable-li-metal-anodes/): - [Sustained Area-Selectivity in Atomic Layer Deposition of Ir Films: Utilization of Dual Effects of O<sub>3</sub> in Deposition and Etching](https://matlantis.com/ja/publications/sustained-area-selectivity-in-atomic-layer-deposition-of-ir-films-utilization-of-dual-effects-of-o3-in-deposition-and-etching/): - [Atom-by-atom design of Cu/ZrO<sub>x</sub> clusters on MgO for CO<sub>2</sub> hydrogenation using liquid-phase atomic layer deposition](https://matlantis.com/ja/publications/atom-by-atom-design-of-cu-zrox-clusters-on-mgo-for-co2-hydrogenation-using-liquid-phase-atomic-layer-deposition/): - [Facile Synthesis of Nanoporous Mg Crystalline Structure by Organic Solvent-Based Reduction for Solid-State Hydrogen Storage](https://matlantis.com/ja/publications/facile-synthesis-of-nanoporous-mg-crystalline-structure-by-organic-solvent-based-reduction-for-solid-state-hydrogen-storage/): - [Interconnected Lamellar 3D Semiconductive PCP for Rechargeable Aqueous Zinc Battery Cathodes](https://matlantis.com/ja/publications/interconnected-lamellar-3d-semiconductive-pcp-for-rechargeable-aqueous-zinc-battery-cathodes/): - [Direct derivation of anisotropic atomic displacement parameters from molecular dynamics simulations demonstrated in thermoelectric materials](https://matlantis.com/ja/publications/direct-derivation-of-anisotropic-atomic-displacement-parameters-from-molecular-dynamics-simulations-demonstrated-in-thermoelectric-materials/): - [Structural Stabilization and Superior Electrochemical Performance of Yttrium-Doped O₃-NaFe₀.₄Ni₀.₃Mn₀.₃O₂ Cathodes for Sodium-Ion Batteries](https://matlantis.com/ja/publications/structural-stabilization-and-superior-electrochemical-performance-of-yttrium-doped-o%e2%82%83-nafe%e2%82%80-%e2%82%84ni%e2%82%80-%e2%82%83mn%e2%82%80-%e2%82%83o%e2%82%82-cathodes-for-sodium-ion-batter/): - [Neural Network Potential Molecular Dynamics Simulations of (La,Ce,Pr,Nd)<sub>0.95</sub>(Mg,Zn,Pb,Cd,Ca,Sr,Ba)<sub>0.05</sub>F<sub>2.95</sub>](https://matlantis.com/ja/publications/neural-network-potential-molecular-dynamics-simulations-of-laceprndsub0-95-submgznpbcdcasrba0-05-f2-95/): - [Molecular dynamics study of the effect of composition on elastic properties of silicon oxynitride films](https://matlantis.com/ja/publications/molecular-dynamics-study-of-the-effect-of-composition-on-elastic-properties-of-silicon-oxynitride-films/): - [Molecular Dynamics of Catalyst-Free Edge Elongation of Boron Nitride Nanotubes Coaxially Grown on Single-Walled Carbon Nanotubes](https://matlantis.com/ja/publications/molecular-dynamics-of-catalyst-free-edge-elongation-of-boron-nitride-nanotubes-coaxially-grown-on-single-walled-carbon-nanotubes/): - [Solid-liquid phase boundary of oxide solid solutions using neural network potentials](https://matlantis.com/ja/publications/solid-liquid-phase-boundary-of-oxide-solid-solutions-using-neural-network-potentials/): - [Theoretical Catalyst Screening of Multielement Alloy Catalysts for Ammonia Synthesis Using Machine Learning Potential and Generative Artificial Intelligence](https://matlantis.com/ja/publications/theoretical-catalyst-screening-of-multielement-alloy-catalysts-for-ammonia-synthesis-using-machine-learning-potential-and-generative-artificial-intelligence/): - [Effects of Alkyl Side Chain Length on the Structural Organization and Proton Conductivity of Sulfonated Polyimide Thin Films](https://matlantis.com/ja/publications/effects-of-alkyl-side-chain-length-on-the-structural-organization-and-proton-conductivity-of-sulfonated-polyimide-thin-films/): - [Rise of machine learning potentials in heterogeneous catalysis: Developments, applications, and prospects](https://matlantis.com/ja/publications/rise-of-machine-learning-potentials-in-heterogeneous-catalysis-developments-applications-and-prospects/): - [Intelligent Stress-Adaptive Binder Enabled by Shear-Thickening Property for Silicon Electrodes of Lithium-Ion Batteries](https://matlantis.com/ja/publications/intelligent-stress-adaptive-binder-enabled-by-shear-thickening-property-for-silicon-electrodes-of-lithium-ion-batteries/): - [Exploring Electrolyte Adsorption on the Different Types of Layered Cathode Surfaces in Lithium-Ion Batteries via a Universal Neural Network Potential Method](https://matlantis.com/ja/publications/exploring-electrolyte-adsorption-on-the-different-types-of-layered-cathode-surfaces-in-lithium-ion-batteries-via-a-universal-neural-network-potential-method/): - [Universal Neural Network Potential-Driven Molecular Dynamics Study of CO<sub>2</sub>/O<sub>2</sub> Evolution at the Ethylene Carbonate/Charged–Electrode Interface](https://matlantis.com/ja/publications/universal-neural-network-potential-driven-molecular-dynamics-study-of-co2-o2-evolution-at-the-ethylene-carbonate-chargedelectrode-interface/): - [Experimental study on Na⁺ conductivity in NaAlBr<sub>4</sub> and atomic-scale investigation of Na<sup>+</sup> conduction](https://matlantis.com/ja/publications/experimental-study-on-na-conductivity-in-naalbr4-and-atomic-scale-investigation-of-na-conduction/): - [Stress-Induced Martensitic Transformation in Na<sub>3</sub>YCl<sub>6</sub>](https://matlantis.com/ja/publications/stress-induced-martensitic-transformation-in-na3ycl6/): - [Effect of very slow O diffusion at high temperature on very fast H diffusion in the hydride ion conductor LaH<sub>2.75</sub>O<sub>0.125</sub>](https://matlantis.com/ja/publications/effect-of-very-slow-o-diffusion-at-high-temperature-on-very-fast-h-diffusion-in-the-hydride-ion-conductor-lah2-75o0-125/): - [Adsorption of Phosphorus-Type Anti-Wear Agents for Refrigerator Nonpolar-Oil Additives](https://matlantis.com/ja/publications/adsorption-of-phosphorus-type-anti-wear-agents-for-refrigerator-nonpolar-oil-additives/): - [In situ ambient pressure x-ray photoelectron spectroscopy study on O<sub>2</sub>/H<sub>2</sub>O-assisted Na–CO<sub>2</sub> batteries](https://matlantis.com/ja/publications/in-situ-ambient-pressure-x-ray-photoelectron-spectroscopy-study-on-o2-h2-o-assisted-naco2-batteries/): - [Hydrogen production by NH<sub>3 </sub>decomposition at low temperatures assisted by surface protonics](https://matlantis.com/ja/publications/hydrogen-production-by-nh3-decomposition-at-low-temperatures-assisted-by-surface-protonics/): - [Mechanistic Study on NH<sub>3 </sub>Decomposition over Cu-Exchanged CHA Zeolites Using Automated Reaction Route Mapping Combined with Neural Network Potential and Density Functional Theory Calculations](https://matlantis.com/ja/publications/mechanistic-study-on-nh3-decomposition-over-cu-exchanged-cha-zeolites-using-automated-reaction-route-mapping-combined-with-neural-network-potential-and-density-functional-theory-calculations/): - [A Practical and Sustainable Ni/Co-Free High-Energy Electrode Material: Nanostructured LiMnO<sub>2</sub>](https://matlantis.com/ja/publications/a-practical-and-sustainable-ni-co-free-high-energy-electrode-material-nanostructured-limno2/): - [Molecular dynamics of liquid–electrode interface by integrating Coulomb interaction into universal neural network potential](https://matlantis.com/ja/publications/molecular-dynamics-of-liquid-electrode-interface-by-integrating-coulomb-interaction-into-universal-neural-network-potential/): - [Machine Learning in Catalysis: Analysis and Prediction of CO Adsorption on Multi-elemental Nanoparticle using Metal Coordination-based Regression Model](https://matlantis.com/ja/publications/machine-learning-in-catalysis-analysis-and-prediction-of-co-adsorption-on-multi-elemental-nanoparticle-using-metal-coordination-based-regression-model/): - [Universal-neural-network-potential molecular dynamics for lithium metal and garnet-type solid electrolyte interface](https://matlantis.com/ja/publications/universal-neural-network-potential-molecular-dynamics-for-lithium-metal-and-garnet-type-solid-electrolyte-interface/): - [Exploring Ti active sites in Ziegler-Natta catalysts through realistic-scale computer simulations with universal neural network potential](https://matlantis.com/ja/publications/exploring-ti-active-sites-in-ziegler-natta-catalysts-through-realistic-scale-computer-simulations-with-universal-neural-network-potential/): - [Onset of tetrahedral interstitial formation in GaAsN alloys](https://matlantis.com/ja/publications/onset-of-tetrahedral-interstitial-formation-in-gaasn-alloys/): - [Quantitative analysis of plasma-enhanced chemical vapor deposition mechanisms: Quantum chemical and plasma-fluid dynamics investigation on tetraethoxysilane/O2 plasma](https://matlantis.com/ja/publications/quantitative-analysis-of-plasma-enhanced-chemical-vapor-deposition-mechanisms-quantum-chemical-and-plasma-fluid-dynamics-investigation-on-tetraethoxysilane-o2-plasma/): - [Adsorption of dimethylaluminum isopropoxide (DMAI) on the Al2O3 surface: A machine-learning potential study](https://matlantis.com/ja/publications/adsorption-of-dimethylaluminum-isopropoxide-dmai-on-the-al2o3-surface-a-machine-learning-potential-study/): - [High-throughput investigation of stability and Li diffusion of doped solid electrolytes via neural network potential without configurational knowledge](https://matlantis.com/ja/publications/high-throughput-investigation-of-stability-and-li-diffusion-of-doped-solid-electrolytes-via-neural-network-potential-without-configurational-knowledge/): - [The Role of External Donors in Ziegler−Natta Catalysts through Nudged Elastic Band Simulations on Realistic-Scale Models Employing a Universal Neural Network Potential](https://matlantis.com/ja/publications/the-role-of-external-donors-in-zieglernatta-catalysts-through-nudged-elastic-band-simulations-on-realistic-scale-models-employing-a-universal-neural-network-potential/): - [A New Zinc Salt Chemistry for Aqueous Zinc-Metal Batteries](https://matlantis.com/ja/publications/metal-batteries/): - [Spectroscopic and theoretical analyses of the reaction of SrO in molten chloride and fluoride salts](https://matlantis.com/ja/publications/spectroscopic-and-theoretical-analyses-of-the-reaction-of-sro-in-molten-chloride-and-fluoride-salts/): - [Proton Conduction over the Zeolite with Surface Water Cluster for the Water Electrolysis at Neutral Condition](https://matlantis.com/ja/publications/proton-conduction-over-the-zeolite-with-surface-water-cluster-for-the-water-electrolysis-at-neutral-condition/): - [Exploration of the mechanical properties of carbon-incorporated amorphous silica using a universal neural network potential](https://matlantis.com/ja/publications/exploration-of-the-mechanical-properties-of-carbon-incorporated-amorphous-silica-using-a-universal-neural-network-potential/): - [Exploration of elastic moduli of molecular crystals via database screening by pretrained neural network potential](https://matlantis.com/ja/publications/exploration-of-elastic-moduli-of-molecular-crystals-via-database-screening/): - [Boron coordination and three-membered ring formation in sodium borate glasses: a machine-learning molecular dynamics study](https://matlantis.com/ja/publications/boron-coordination-and-three-membered-ring-formation-in-sodium-borate-glasses/): - [Evolutionary search for superconducting phases in the lanthanum-nitrogen-hydrogen system with universal neural network potential](https://matlantis.com/ja/publications/evolutionary-search-for-superconducting/): - [Increasing the Sodium Metal Electrode Compatibility with the Na3PS4 Solid-State Electrolyte through Heteroatom Substitution](https://matlantis.com/ja/publications/increasing-the-sodium-metal-electrode-compatibility-with-the-na3ps4-solid-state-electrolyte-through-heteroatom-substitution/): - [CO Adsorption on Ternary Nanoalloys by Universal Neural Network Potential](https://matlantis.com/ja/publications/co-adsorption-on-ternary-nanoalloys-by-universal-neural-network-potential/): - [Using GPT-4 in Parameter Selection of Materials Informatics: Improving Predictive Accuracy Amidst Data Scarcity and 'Ugly Duckling' Dilemma](https://matlantis.com/ja/publications/using-gpt-4-in-parameter-selection-of-materials-informatics-improving-predictive-accuracy-amidst-data-scarcity-and-ugly-duckling-dilemma/): - [On the Thermodynamic Stability of Alloys: Combination of Neural Network Potential and Wang-Landau Sampling](https://matlantis.com/ja/publications/on-the-thermodynamic-stability-of-alloys-combination-ofneural-network-potential-and-wang-landau-sampling/): - [Assessing the Reactivity of the Na<sub>3</sub>PS<sub>4</sub> Solid-State Electrolyte with the Sodium Metal Negative Electrode Using Total Trajectory Analysis with Neural-Network Potential Molecular Dynamics](https://matlantis.com/ja/publications/assessing-the-reactivity-of-the-na3ps4-solid-state-electrolyte-with-the-sodium-metal-negative-electrode-using-total-trajectory-analysis-with-neural-network-potential-molecular-dynamics/): - [Quantum Annealing Boosts Prediction of Multimolecular Adsorption on Solid Surfaces Avoiding Combinatorial Explosion](https://matlantis.com/ja/publications/quantum-annealing-boosts-prediction-of-multimolecular-adsorption-on-solid-surfaces-avoiding-combinatorial-explosion/): - [Effect of HFO Refrigerants on Lubrication Characteristics (Part 2) -Adsorption Characteristics of Various Refrigerants on Nascent Iron Surfaces and Molecular Simulation Analysis-](https://matlantis.com/ja/publications/effect-of-hfo-refrigerants-on-lubrication-characteristics-part-2-adsorption-characteristics-of-various-refrigerants-on-nascent-iron-surfaces-and-molecular-simulation-analysis/): - [Effect of HFO Refrigerants on Lubrication Characteristics (Part 1) -Tribological Characteristics under Refrigerant Atmosphere and Adsorption Characteristics on Nascent Metal Surface-](https://matlantis.com/ja/publications/effect-of-hfo-refrigerants-on-lubrication-characteristics-part-1-tribological-characteristics-under-refrigerant-atmosphere-and-adsorption-characteristics-on-nascent-metal-surface/): - [Innovation in Molecular Simulation Technologies for Tribology Using Artificial Intelligence](https://matlantis.com/ja/publications/innovation-in-molecular-simulation-technologies-for-tribology-using-artificial-intelligence/): - [Comparison of Matlantis and VASP bulk formation and surface energies in metal hydrides, carbides, nitrides, oxides, and sulfides](https://matlantis.com/ja/publications/comparison-of-matlantis-and-vasp-bulk-formation-and-surface-energies-in-metal-hydrides-carbides-nitrides-oxides-and-sulfides/): - [Towards universal neural network interatomic potential](https://matlantis.com/ja/publications/towards-universal-neural-network-interatomic-potential/): - [Molecular dynamics of electric-field driven ionic systems using a universal neural-network potential](https://matlantis.com/ja/publications/molecular-dynamics-of-electric-field-driven-ionic-systems-using-a-universal-neural-network-potential/): - [Cyber Catalysis: N<sub>2</sub> Dissociation over Ruthenium Catalyst with Strong Metal-Support Interaction](https://matlantis.com/ja/publications/cyber-catalysis-n2-dissociation-over-ruthenium-catalyst-with-strong-metal-support-interaction/): - [Towards universal neural network potential for material discovery applicable to arbitrary combination of 45 elements](https://matlantis.com/ja/publications/pfp-universal-neural-network-potential-for-material-discovery/): - [Calculations of Real-System Nanoparticles Using Universal Neural Network Potential PFP](https://matlantis.com/ja/publications/calculations-of-real-system-nanoparticles-using-universal-neural-network-potential-pfp/): --- ## Careers - [人事(中途採用担当)](https://matlantis.com/ja/careers/mid-career-recruitment-specialist/): - [技術職 - Research Engineer/Customer Success Engineer](https://matlantis.com/ja/careers/cs-engineer-2/): PFCCの提供するSaaS、Matlantisのカスタマーサクセスを担う技術職メンバーを募集します。【働き方】日本ー東京（国内リモート勤務可）、フルフレックス制度（コアタイム無し）【休日】土曜日、日曜日、国民の祝日、国民の休日、その他（慶弔、年末年始） - [国内アカウントマネージャー/Account manager (Japan)](https://matlantis.com/ja/careers/sales/): PFCCが提供するMatlantisの営業メンバーを募集します。 ■ 応募要件：2年以上のBtoB営業の知識、テクノロジー領域またはソフトウェア・SaaS領域での営業経験 ■ 経験勤務地：日本ー東京（リモート勤務可）■ 働き方；フルフレックス制度（コアタイム無し） - [マーケター](https://matlantis.com/ja/careers/marketer/): PFCCが提供するMatlantisのマーケターを募集します。【働き方】国内リモート勤務可、フルフレックス制度（コアタイム無し）【休日】土曜日、日曜日、国民の祝日、国民の休日、その他（慶弔、年末年始）【福利厚生】ラップトップPC購入補助、定期健康診断実施など - [セールスオペレーション](https://matlantis.com/ja/careers/sales-operation/): - [コーポレートエンジニア](https://matlantis.com/ja/careers/corporate_engineer/): --- ## Technical Documents - [Search](https://matlantis.com/ja/resources/technical-document/pfp-api-client-search/): Error Please activat... - [Python Module Index](https://matlantis.com/ja/resources/technical-document/pfp-api-client-py-modindex/): p p pfp_api_client p... - [PFP v7.0.0の検証](https://matlantis.com/ja/resources/technical-document/pfp-validation-versions-latest/): PFP v7. 0. 0の検証 概要 C... - [PFPについて](https://matlantis.com/ja/resources/technical-document/pfp-description-versions-latest/): 目次 目次 PFPについて このドキュメ... - [Messages](https://matlantis.com/ja/resources/technical-document/pfp-api-client-pfp_api_client-pfp-utils-messages/): class pfp_api_client... - [Utilities](https://matlantis.com/ja/resources/technical-document/pfp-api-client-pfp_api_client-pfp-utils/): Utility package. Mes... - [PFP](https://matlantis.com/ja/resources/technical-document/pfp-api-client-pfp_api_client-pfp/): Module containing ma... - [Estimator](https://matlantis.com/ja/resources/technical-document/pfp-api-client-pfp_api_client-pfp-estimator/): class pfp_api_client... - [Calculator interface](https://matlantis.com/ja/resources/technical-document/pfp-api-client-pfp_api_client-pfp-calculators/): class pfp_api_client... - [PFP API Client Reference](https://matlantis.com/ja/resources/technical-document/pfp-api-client-pfp_api_client/): PFP Estimator Calcul... - [Exceptions](https://matlantis.com/ja/resources/technical-document/pfp-api-client-pfp_api_client-exception/): Exception classes ar... - [client](https://matlantis.com/ja/resources/technical-document/pfp-api-client-modules/): - [Welcome to PFP API client documentation!](https://matlantis.com/ja/resources/technical-document/pfp-api-client/): PFP API Client Refer... - [Index](https://matlantis.com/ja/resources/technical-document/pfp-api-client-genindex/): A | C | D | E | F | ... - [Search](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-search/): Error Please activat... - [v7.0.0](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-pfp_versions-v7-0-0/): 96元素に対応したデータセットを、改良し... - [v6.0.0](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-pfp_versions-v6-0-0/): v5. 0. 0と同一のデータセットを、... - [v5.0.0](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-pfp_versions-v5-0-0/): v4. 0. 0に比べて、より拡張された... - [v4.0.0](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-pfp_versions-v4-0-0/): v3. 0. 0に比べて、より拡張された... - [v3.0.0](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-pfp_versions-v3-0-0/): v2. 0. 0に比べて、より拡張された... - [v2.0.0](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-pfp_versions-v2-0-0/): v1. 0. 0/v1. 1. 0に比べ... - [v1.1.0](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-pfp_versions-v1-1-0/): DFT-D3補正をサポートしたモデルです... - [v1.0.0](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-pfp_versions-v1-0-0/): Matlantisのリリースと同時にサポ... - [v0.0.0](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-pfp_versions-v0-0-0/): PFPに関する論文（PFP: Unive... - [PFP Versions](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-pfp_versions/): このページでは、 Matlantis内で... - [Notebook でできること](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-other-notebook-features/): Python 3. 8 の非推奨について... - [Notebook の仕様](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-notebooks/): このページでは notebook や各ユ... - [PostNEMDViscosityFeature](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-viscosity_nemd/): はじめに# 「粘度」は液体の変形に対する... - [PostEMDViscosityFeature](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-viscosity_emd/): はじめに# 「粘度」は液体の変形に対する... - [PostVibrationGasThermoFeature](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-vibration_thermo/): はじめに# 気体の熱力学特性は、分子の振... - [VibrationFeature](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-vibration/): はじめに# VibrationFeatu... - [PostNEMDThermalConductivityFeature](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-thermal_conduct/): はじめに# 物質の熱の伝わりやすさを表す... - [RestScanFeature](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-rest_scan/): はじめに# RestScanFeatur... - [ReactionStringFeature](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-reaction_string/): はじめに# ReactionString... - [PostPhononDOSFeature](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-phonon_dos/): はじめに# PostPhononDOSF... - [PostPhononBandFeature](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-phonon_band/): はじめに# PostPhononBand... - [ForceConstantFeature](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-force_constant/): はじめに# ForceConstantF... - [ElasticTensorFeature](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-elastic_tensor/): はじめに# 弾性係数テンソル(Elast... - [PostMDDiffusionFeature](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-diffusion/): はじめに# 「拡散」とは、ブラウン運動に... - [はじめに](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-introduction/): Matlantisへようこそ! Matl... - [Welcome to Matlantis-guidebook’s documentation!](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook/): はじめに Getting started... - [Index](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-genindex/): - [エラーの一覧](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-errors/): このページでは pfp-api と ma... - [PFVM について](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-about-pfvm/): PFVM は、Preferred Net... - [](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-sphinx-ext-autosummary-templates-autosummary-module/): {{ fullname | escape... - [](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-sphinx-ext-autosummary-templates-autosummary-class/): {{ fullname | escape... - [](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-sphinx-ext-autosummary-templates-autosummary-base/): {{ fullname | escape... - [](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-numpy-ma-readme/): Contents A guide to ... - [Using type annotations](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-using_type_annotations/): You will get the mos... - [Native tuple operations](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-tuple_operations/): These tuple operatio... - [pfp-api-clientとは](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-about-pfp-api-client/): Matlantisでは、第一原理計算並の... - [Matlantis のその他のパッケージについて](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-about-matlantis-other-packages/): Matlantis では、pfp-api... - [matlantis-featuresとは](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-about-matlantis-features/): はじめに# matlantis-feat... - [Group Drive について](https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-about-group-drive/): Group Drive とは# あなたが... - [Native string operations](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-str_operations/): These str operations... - [Native set operations](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-set_operations/): These set operations... - [Performance tips and tricks](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-performance_tips_and_tricks/): Performance optimiza... - [Miscellaneous native operations](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-native_operations/): This is a list of va... - [Native classes](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-native_classes/): Classes in compiled ... - [Native list operations](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-list_operations/): These list operation... - [Introduction](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-introduction/): Mypyc compiles Pytho... - [Native integer operations](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-int_operations/): Operations on int va... - [Welcome to mypyc documentation!](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc/): Mypyc compiles Pytho... - [Getting started](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-getting_started/): Here you will learn ... - [Native float operations](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-float_operations/): These float operatio... - [Differences from Python](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-differences_from_python/): Mypyc aims to be suf... - [Native dict operations](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-dict_operations/): These dict operation... - [Compilation units](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-compilation_units/): When you run mypyc t... - [Native boolean operations](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-bool_operations/): Operations on bool v... - [The MIT License (MIT)](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-imagesize-1-4-1-dist-info-license/): Copyright © 2016 Yos... - [](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-bump2version-1-0-1-dist-info-license/): Copyright (C) 2013-2... - [Credits](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-attrs-22-1-0-dist-info-authors/): attrs is written and... - [What is Alabaster?](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-alabaster-0-7-12-dist-info-description/): Alabaster is a visua... - [](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-markupsafe-2-1-1-dist-info-license/): Copyright 2010 Palle... - [](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-jinja2-3-1-2-dist-info-license/): Copyright 2007 Palle... - [](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-sphinx-ext-autosummary-templates-autosummary-module/): {{ fullname | escape... - [](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-sphinx-ext-autosummary-templates-autosummary-class/): {{ fullname | escape... - [](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-sphinx-ext-autosummary-templates-autosummary-base/): {{ fullname | escape... - [](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-numpy-ma-readme/): Contents A guide to ... - [Using type annotations](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-using_type_annotations/): You will get the mos... - [Native tuple operations](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-tuple_operations/): These tuple operatio... - [Native string operations](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-str_operations/): These str operations... - [Native set operations](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-set_operations/): These set operations... - [Performance tips and tricks](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-performance_tips_and_tricks/): Performance optimiza... - [Miscellaneous native operations](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-native_operations/): This is a list of va... - [Native classes](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-native_classes/): Classes in compiled ... - [Native list operations](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-list_operations/): These list operation... - [Introduction](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-introduction/): Mypyc compiles Pytho... - [Native integer operations](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-int_operations/): Operations on int va... - [Welcome to mypyc documentation!](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc/): Mypyc compiles Pytho... - [Getting started](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-getting_started/): Here you will learn ... - [Native float operations](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-float_operations/): These float operatio... - [Differences from Python](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-differences_from_python/): Mypyc aims to be suf... - [Native dict operations](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-dict_operations/): These dict operation... - [Compilation units](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-compilation_units/): When you run mypyc t... - [Native boolean operations](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-bool_operations/): Operations on bool v... - [The MIT License (MIT)](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-imagesize-1-4-1-dist-info-license/): Copyright © 2016 Yos... - [](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-bump2version-1-0-1-dist-info-license/): Copyright (C) 2013-2... - [Credits](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-attrs-22-1-0-dist-info-authors/): attrs is written and... - [What is Alabaster?](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-alabaster-0-7-12-dist-info-description/): Alabaster is a visua... - [](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-markupsafe-2-1-1-dist-info-license/): Copyright 2010 Palle... - [](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-jinja2-3-1-2-dist-info-license/): Copyright 2007 Palle... - [Search](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-search/): Error Please activat... - [Python Module Index](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-py-modindex/): m m matlantis_group_... - [Matlantis Group Drive Client Reference](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-modules-matlantis_group_drive_client/): This library is impl... - [Exception](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-modules-matlantis_group_drive_client-exception/): exception matlantis_... - [Drive](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-modules-matlantis_group_drive_client-drive/): class matlantis_grou... - [Welcome to Matlantis Group Drive Client documentation!](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client/): Matlantis Group Driv... - [Index](https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-genindex/): C | D | F | G | L | ... - [Tips for matlantis-features](https://matlantis.com/ja/resources/technical-document/matlantis-features-tips/): Customizing estimato... - [Customizing estimator used in matlantis-features](https://matlantis.com/ja/resources/technical-document/matlantis-features-tips-custom_estimator/): Please read matlanti... - [Search](https://matlantis.com/ja/resources/technical-document/matlantis-features-search/): Error Please activat... - [Python Module Index](https://matlantis.com/ja/resources/technical-document/matlantis-features-py-modindex/): m m matlantis_featur... - [matlantis_features.utils](https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-utils/): Modules# atoms_util ... - [Matlantis-features API Reference](https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features/): Features API# matlan... - [matlantis_features.functions](https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-functions/): Modules# Functions p... - [matlantis_features.filters](https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-filters/): class matlantis_feat... - [RestScan Features](https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-reaction-rest_scan/): Features# RestScanFe... - [ReactionString Features](https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-reaction-reaction_string/): Features# ReactionSt... - [Phonon Features](https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-phonon/): Features# ForceConst... - [MD Features](https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-md/): Features# MDFeature(... - [matlantis_features.features](https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features/): Base Feature OPT Fea... - [Elasticity Features](https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-elasticity/): Features# ComplexEla... - [Vibration Features](https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-common-vibration/): Features# VibrationF... - [OPT Features](https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-common-opt/): Features# ASEOptFeat... - [NEB Features](https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-common-neb/): Features# NEBFeature... - [Hessian Features](https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-common-hessian/): Features# HessianFea... - [Gas Thermo Features](https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-common-gas_thermo/): Features# PostVibrat... - [Gas Formation Enthalpy Features](https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-common-gas_formation_enthalpy/): Features# ComplexGas... - [Base Feature](https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-base/): matlantis_features. ... - [matlantis_features.atoms](https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-atoms/): class matlantis_feat... - [Structure Optimization API](https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-ase_ext-optimize/): Algorithms# FIRELBFG... - [matlantis_features.ase_ext](https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-ase_ext/): Structure Optimizati... - [Matlantis Features](https://matlantis.com/ja/resources/technical-document/matlantis-features/): Welcome to matlantis... - [Index](https://matlantis.com/ja/resources/technical-document/matlantis-features-genindex/): _ | A | B | C | D | ... - [matlantis_features.utils.visual_utils](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-visual_utils/): Modules matlantis_fe... - [matlantis_features.utils.visual_utils.brillouin_zone](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-visual_utils-brillouin_zone/): Functions get_brillo... - [matlantis_features.utils.visual_utils.brillouin_zone.get_brillouin_zone_3d](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-visual_utils-brillouin_zone-get_brillouin_zone_3d/): matlantis_features. ... - [matlantis_features.utils.units_util.viscosity_converter](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-units_util-viscosity_converter/): matlantis_features. ... - [matlantis_features.utils.units_util.thermal_expansion_converter](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-units_util-thermal_expansion_converter/): matlantis_features. ... - [matlantis_features.utils.units_util.thermal_conductivity_converter](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-units_util-thermal_conductivity_converter/): matlantis_features. ... - [matlantis_features.utils.units_util.specific_heat_converter](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-units_util-specific_heat_converter/): matlantis_features. ... - [matlantis_features.utils.units_util.pressure_converter](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-units_util-pressure_converter/): matlantis_features. ... - [matlantis_features.utils.units_util](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-units_util/): Functions diffusion_... - [matlantis_features.utils.units_util.helmholtz_free_energy_converter](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-units_util-helmholtz_free_energy_converter/): matlantis_features. ... - [matlantis_features.utils.units_util.frequency_converter](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-units_util-frequency_converter/): matlantis_features. ... - [matlantis_features.utils.units_util.diffusion_coefficient_converter_old](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-units_util-diffusion_coefficient_converter_old/): matlantis_features. ... - [matlantis_features.utils.units_util.diffusion_coefficient_converter](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-units_util-diffusion_coefficient_converter/): matlantis_features. ... - [matlantis_features.utils.calculators.pfp_api_calculator.pfp_estimator_fn](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-calculators-pfp_api_calculator-pfp_estimator_fn/): matlantis_features. ... - [matlantis_features.utils.calculators.pfp_api_calculator](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-calculators-pfp_api_calculator/): Functions get_calcul... - [matlantis_features.utils.calculators.pfp_api_calculator.get_calculator](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-calculators-pfp_api_calculator-get_calculator/): matlantis_features. ... - [matlantis_features.utils.atoms_util](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-atoms_util/): Classes MoleculeLine... - [matlantis_features.utils.atoms_util.get_total_inertia](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-atoms_util-get_total_inertia/): matlantis_features. ... - [matlantis_features.utils.atoms_util.get_inertia_tensor](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-atoms_util-get_inertia_tensor/): matlantis_features. ... - [matlantis_features.utils.atoms_util.convert_atoms_to_upper](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-atoms_util-convert_atoms_to_upper/): matlantis_features. ... - [matlantis_features.utils.atoms_util.check_symmetry_number](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-atoms_util-check_symmetry_number/): matlantis_features. ... - [matlantis_features.utils.atoms_util.check_linearity](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-atoms_util-check_linearity/): matlantis_features. ... - [matlantis_features.utils.atoms_util.MoleculeLinearity](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-atoms_util-moleculelinearity/): class matlantis_feat... - [matlantis_features.functions.eos](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-functions-eos/): Classes BirchMurnagh... - [matlantis_features.functions.eos.BirchMurnaghanEOS](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-functions-eos-birchmurnaghaneos/): class matlantis_feat... - [matlantis_features.features.reaction.rest_scan](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-reaction-rest_scan/): Features RestScanFea... - [matlantis_features.features.reaction.rest_scan.calculate_dihedral](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-reaction-rest_scan-calculate_dihedral/): matlantis_features. ... - [matlantis_features.features.reaction.rest_scan.ScanRestraint](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-reaction-rest_scan-scanrestraint/): class matlantis_feat... - [matlantis_features.features.reaction.rest_scan.ScanDistance](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-reaction-rest_scan-scandistance/): class matlantis_feat... - [matlantis_features.features.reaction.rest_scan.ScanDihedral](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-reaction-rest_scan-scandihedral/): class matlantis_feat... - [matlantis_features.features.reaction.rest_scan.RestScanFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-reaction-rest_scan-restscanfeatureresult/): class matlantis_feat... - [matlantis_features.features.reaction.rest_scan.RestScanFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-reaction-rest_scan-restscanfeature/): class matlantis_feat... - [matlantis_features.features.reaction.reaction_string](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-reaction-reaction_string/): Features ReactionStr... - [matlantis_features.features.reaction.reaction_string.ReactionStringFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-reaction-reaction_string-reactionstringfeatureresult/): class matlantis_feat... - [matlantis_features.features.reaction.reaction_string.ReactionStringFeatureOutput](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-reaction-reaction_string-reactionstringfeatureoutput/): class matlantis_feat... - [matlantis_features.features.reaction.reaction_string.ReactionStringFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-reaction-reaction_string-reactionstringfeature/): class matlantis_feat... - [matlantis_features.features.phonon.utils](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-utils/): Classes KptPath(cell... - [matlantis_features.features.phonon.utils.get_primitive_structure_from_primitive_matrix](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-utils-get_primitive_structure_from_primitive_matrix/): matlantis_features. ... - [matlantis_features.features.phonon.utils.get_primitive_structure_auto](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-utils-get_primitive_structure_auto/): matlantis_features. ... - [matlantis_features.features.phonon.utils.get_primitive_structure](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-utils-get_primitive_structure/): matlantis_features. ... - [matlantis_features.features.phonon.utils.get_k_mesh](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-utils-get_k_mesh/): matlantis_features. ... - [matlantis_features.features.phonon.utils.PhononFrequency](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-utils-phononfrequency/): class matlantis_feat... - [matlantis_features.features.phonon.utils.KptPath](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-utils-kptpath/): class matlantis_feat... - [matlantis_features.features.phonon.thermo](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-thermo/): PostFeatures PostPho... - [matlantis_features.features.phonon.thermo.PostPhononThermochemistryFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-thermo-postphononthermochemistryfeatureresult/): class matlantis_feat... - [matlantis_features.features.phonon.thermo.PostPhononThermochemistryFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-thermo-postphononthermochemistryfeature/): class matlantis_feat... - [matlantis_features.features.phonon.symmetry.similarity_transformation](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-symmetry-similarity_transformation/): matlantis_features. ... - [matlantis_features.features.phonon.symmetry.resolve_force_constants](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-symmetry-resolve_force_constants/): matlantis_features. ... - [matlantis_features.features.phonon.symmetry](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-symmetry/): Classes SymmetryOper... - [matlantis_features.features.phonon.symmetry.get_permutations](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-symmetry-get_permutations/): matlantis_features. ... - [matlantis_features.features.phonon.symmetry.get_least_displacements_from_symmetry](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-symmetry-get_least_displacements_from_symmetry/): matlantis_features. ... - [matlantis_features.features.phonon.symmetry.SymmetryOperations](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-symmetry-symmetryoperations/): class matlantis_feat... - [matlantis_features.features.phonon.qha_gibbs_free_energy](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-qha_gibbs_free_energy/): PostFeatures PostPho... - [matlantis_features.features.phonon.qha_gibbs_free_energy.draw_phase_diagram](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-qha_gibbs_free_energy-draw_phase_diagram/): matlantis_features. ... - [matlantis_features.features.phonon.qha_gibbs_free_energy.PostPhononQHAGibbsFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-qha_gibbs_free_energy-postphononqhagibbsfeatureresult/): class matlantis_feat... - [matlantis_features.features.phonon.qha_gibbs_free_energy.PostPhononQHAGibbsFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-qha_gibbs_free_energy-postphononqhagibbsfeature/): class matlantis_feat... - [matlantis_features.features.phonon.mode](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-mode/): PostFeatures PostPho... - [matlantis_features.features.phonon.mode.PostPhononModeFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-mode-postphononmodefeatureresult/): class matlantis_feat... - [matlantis_features.features.phonon.mode.PostPhononModeFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-mode-postphononmodefeature/): class matlantis_feat... - [matlantis_features.features.phonon.force_constant](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-force_constant/): Features ForceConsta... - [matlantis_features.features.phonon.force_constant.ForceConstantFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-force_constant-forceconstantfeatureresult/): class matlantis_feat... - [matlantis_features.features.phonon.force_constant.ForceConstantFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-force_constant-forceconstantfeature/): class matlantis_feat... - [matlantis_features.features.phonon.force_constant.FastPhonons](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-force_constant-fastphonons/): class matlantis_feat... - [matlantis_features.features.phonon.dos](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-dos/): PostFeatures PostPho... - [matlantis_features.features.phonon.dos.PostPhononDOSFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-dos-postphonondosfeatureresult/): class matlantis_feat... - [matlantis_features.features.phonon.dos.PostPhononDOSFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-dos-postphonondosfeature/): class matlantis_feat... - [matlantis_features.features.phonon.band.plot_band_dos](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-band-plot_band_dos/): matlantis_features. ... - [matlantis_features.features.phonon.band](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-band/): PostFeatures PostPho... - [matlantis_features.features.phonon.band.PostPhononBandFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-band-postphononbandfeatureresult/): class matlantis_feat... - [matlantis_features.features.phonon.band.PostPhononBandFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-band-postphononbandfeature/): class matlantis_feat... - [matlantis_features.features.md.post_features.thermal_expansion](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-thermal_expansion/): PostFeatures PostMDT... - [matlantis_features.features.md.post_features.thermal_expansion.VolumeResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-thermal_expansion-volumeresult/): class matlantis_feat... - [matlantis_features.features.md.post_features.thermal_expansion.ThermalExpansionResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-thermal_expansion-thermalexpansionresult/): class matlantis_feat... - [matlantis_features.features.md.post_features.thermal_expansion.PostMDThermalExpansionFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-thermal_expansion-postmdthermalexpansionfeatureresult/): class matlantis_feat... - [matlantis_features.features.md.post_features.thermal_expansion.PostMDThermalExpansionFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-thermal_expansion-postmdthermalexpansionfeature/): class matlantis_feat... - [matlantis_features.features.md.post_features.specific_heat](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-specific_heat/): PostFeatures PostMDS... - [matlantis_features.features.md.post_features.specific_heat.SpecificHeatResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-specific_heat-specificheatresult/): class matlantis_feat... - [matlantis_features.features.md.post_features.specific_heat.PostMDSpecificHeatFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-specific_heat-postmdspecificheatfeatureresult/): class matlantis_feat... - [matlantis_features.features.md.post_features.specific_heat.PostMDSpecificHeatFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-specific_heat-postmdspecificheatfeature/): class matlantis_feat... - [matlantis_features.features.md.post_features.specific_heat.EnthalpyResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-specific_heat-enthalpyresult/): class matlantis_feat... - [matlantis_features.features.md.post_features.rnemd_extension](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-rnemd_extension/): Classes RNEMDExtensi... - [matlantis_features.features.md.post_features.rnemd_extension.fit_slope](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-rnemd_extension-fit_slope/): matlantis_features. ... - [matlantis_features.features.md.post_features.rnemd_extension.RNEMDExtension](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-rnemd_extension-rnemdextension/): class matlantis_feat... - [matlantis_features.features.md.post_features.nemd_viscosity](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-nemd_viscosity/): Features ComplexNEMD... - [matlantis_features.features.md.post_features.nemd_viscosity.PostNEMDViscosityFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-nemd_viscosity-postnemdviscosityfeatureresult/): class matlantis_feat... - [matlantis_features.features.md.post_features.nemd_viscosity.PostNEMDViscosityFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-nemd_viscosity-postnemdviscosityfeature/): class matlantis_feat... - [matlantis_features.features.md.post_features.nemd_viscosity.PostNEMDViscosity](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-nemd_viscosity-postnemdviscosity/): class matlantis_feat... - [matlantis_features.features.md.post_features.nemd_viscosity.ComplexNEMDViscosityFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-nemd_viscosity-complexnemdviscosityfeatureresult/): class matlantis_feat... - [matlantis_features.features.md.post_features.nemd_viscosity.ComplexNEMDViscosityFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-nemd_viscosity-complexnemdviscosityfeature/): class matlantis_feat... - [matlantis_features.features.md.post_features.nemd_thermal_conductivity](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-nemd_thermal_conductivity/): Features ComplexNEMD... - [matlantis_features.features.md.post_features.nemd_thermal_conductivity.PostNEMDThermalConductivityFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-nemd_thermal_conductivity-postnemdthermalconductivityfeatureresult/): class matlantis_feat... - [matlantis_features.features.md.post_features.nemd_thermal_conductivity.PostNEMDThermalConductivityFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-nemd_thermal_conductivity-postnemdthermalconductivityfeature/): class matlantis_feat... - [matlantis_features.features.md.post_features.nemd_thermal_conductivity.ComplexNEMDThermalConductivityFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-nemd_thermal_conductivity-complexnemdthermalconductivityfeatureresult/): class matlantis_feat... - [matlantis_features.features.md.post_features.nemd_thermal_conductivity.ComplexNEMDThermalConductivityFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-nemd_thermal_conductivity-complexnemdthermalconductivityfeature/): class matlantis_feat... - [matlantis_features.features.md.post_features.emd_viscosity](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-emd_viscosity/): PostFeatures PostEMD... - [matlantis_features.features.md.post_features.emd_viscosity.PostEMDViscosityFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-emd_viscosity-postemdviscosityfeatureresult/): class matlantis_feat... - [matlantis_features.features.md.post_features.emd_viscosity.PostEMDViscosityFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-emd_viscosity-postemdviscosityfeature/): class matlantis_feat... - [matlantis_features.features.md.post_features.emd_viscosity.PostEMDViscosity](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-emd_viscosity-postemdviscosity/): class matlantis_feat... - [matlantis_features.features.md.post_features.diffusion](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-diffusion/): PostFeatures OldPost... - [matlantis_features.features.md.post_features.diffusion.get_msd](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-diffusion-get_msd/): matlantis_features. ... - [matlantis_features.features.md.post_features.diffusion.fit_diffusion_coefficients](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-diffusion-fit_diffusion_coefficients/): matlantis_features. ... - [matlantis_features.features.md.post_features.diffusion.PostMDDiffusionFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-diffusion-postmddiffusionfeatureresult/): class matlantis_feat... - [matlantis_features.features.md.post_features.diffusion.PostMDDiffusionFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-diffusion-postmddiffusionfeature/): class matlantis_feat... - [matlantis_features.features.md.post_features.diffusion.OldPostMDDiffusionFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-diffusion-oldpostmddiffusionfeatureresult/): class matlantis_feat... - [matlantis_features.features.md.post_features.diffusion.OldPostMDDiffusionFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-diffusion-oldpostmddiffusionfeature/): class matlantis_feat... - [matlantis_features.features.md.md_system_base](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md_system_base/): Classes MDSystemBase... - [matlantis_features.features.md.md_system_base.MDSystemBase](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md_system_base-mdsystembase/): class matlantis_feat... - [matlantis_features.features.md.md_simulation_base](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md_simulation_base/): Classes MDSimulation... - [matlantis_features.features.md.md_simulation_base.MDSimulationBase](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md_simulation_base-mdsimulationbase/): class matlantis_feat... - [matlantis_features.features.md.md_integrator_base](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md_integrator_base/): Classes MDIntegrator... - [matlantis_features.features.md.md_integrator_base.MDIntegratorBase](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md_integrator_base-mdintegratorbase/): class matlantis_feat... - [matlantis_features.features.md.md_extensions](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md_extensions/): Classes DeformSchedu... - [matlantis_features.features.md.md_extensions.TemperatureScheduler](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md_extensions-temperaturescheduler/): class matlantis_feat... - [matlantis_features.features.md.md_extensions.MDExtensionBase](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md_extensions-mdextensionbase/): class matlantis_feat... - [matlantis_features.features.md.md_extensions.DeformScheduler](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md_extensions-deformscheduler/): class matlantis_feat... - [matlantis_features.features.md.md](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md/): Features MDFeature(i... - [matlantis_features.features.md.md.MDFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md-mdfeatureresult/): class matlantis_feat... - [matlantis_features.features.md.md.MDFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md-mdfeature/): class matlantis_feat... - [matlantis_features.features.md.ase_simulation](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_simulation/): Classes ASECheckpoin... - [matlantis_features.features.md.ase_simulation.ASETrajWriter](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_simulation-asetrajwriter/): class matlantis_feat... - [matlantis_features.features.md.ase_simulation.ASESimulation](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_simulation-asesimulation/): class matlantis_feat... - [matlantis_features.features.md.ase_simulation.ASECheckpoint](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_simulation-asecheckpoint/): class matlantis_feat... - [matlantis_features.features.md.ase_md_system](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_md_system/): Classes ASEMDState(s... - [matlantis_features.features.md.ase_md_system.ASEMDSystem](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_md_system-asemdsystem/): class matlantis_feat... - [matlantis_features.features.md.ase_md_system.ASEMDState](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_md_system-asemdstate/): class matlantis_feat... - [matlantis_features.features.md.ase_integrators](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_integrators/): Classes ASEIntegrato... - [matlantis_features.features.md.ase_integrators.VelocityVerletIntegrator](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_integrators-velocityverletintegrator/): class matlantis_feat... - [matlantis_features.features.md.ase_integrators.NVTBerendsenIntegrator](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_integrators-nvtberendsenintegrator/): class matlantis_feat... - [matlantis_features.features.md.ase_integrators.NPTIntegrator](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_integrators-nptintegrator/): class matlantis_feat... - [matlantis_features.features.md.ase_integrators.NPTBerendsenIntegrator](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_integrators-nptberendsenintegrator/): class matlantis_feat... - [matlantis_features.features.md.ase_integrators.LangevinIntegrator](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_integrators-langevinintegrator/): class matlantis_feat... - [matlantis_features.features.md.ase_integrators.AndersenIntegrator](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_integrators-andersenintegrator/): class matlantis_feat... - [matlantis_features.features.md.ase_integrators.ASEIntegrator](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_integrators-aseintegrator/): class matlantis_feat... - [matlantis_features.features.elasticity.utils.voigt_to_ij](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-utils-voigt_to_ij/): matlantis_features. ... - [matlantis_features.features.elasticity.utils.to_unit_vec](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-utils-to_unit_vec/): matlantis_features. ... - [matlantis_features.features.elasticity.utils.swap_ij](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-utils-swap_ij/): matlantis_features. ... - [matlantis_features.features.elasticity.utils.select](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-utils-select/): matlantis_features. ... - [matlantis_features.features.elasticity.utils.map2d](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-utils-map2d/): matlantis_features. ... - [matlantis_features.features.elasticity.utils.is_voigt_diag](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-utils-is_voigt_diag/): matlantis_features. ... - [matlantis_features.features.elasticity.utils.ij_to_voigt](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-utils-ij_to_voigt/): matlantis_features. ... - [matlantis_features.features.elasticity.utils](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-utils/): Functions get_symmet... - [matlantis_features.features.elasticity.utils.get_symmetry_lattice](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-utils-get_symmetry_lattice/): matlantis_features. ... - [matlantis_features.features.elasticity.tensors](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-tensors/): Classes DeformTensor... - [matlantis_features.features.elasticity.tensors.StressTensorList](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-tensors-stresstensorlist/): class matlantis_feat... - [matlantis_features.features.elasticity.tensors.StressTensor](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-tensors-stresstensor/): class matlantis_feat... - [matlantis_features.features.elasticity.tensors.StrainTensorList](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-tensors-straintensorlist/): class matlantis_feat... - [matlantis_features.features.elasticity.tensors.StrainTensor](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-tensors-straintensor/): class matlantis_feat... - [matlantis_features.features.elasticity.tensors.DeformTensorList](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-tensors-deformtensorlist/): class matlantis_feat... - [matlantis_features.features.elasticity.tensors.DeformTensor](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-tensors-deformtensor/): class matlantis_feat... - [matlantis_features.features.elasticity.elastic_tensor.stress_from_deform](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-elastic_tensor-stress_from_deform/): matlantis_features. ... - [matlantis_features.features.elasticity.elastic_tensor.make_deformed_atoms](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-elastic_tensor-make_deformed_atoms/): matlantis_features. ... - [matlantis_features.features.elasticity.elastic_tensor](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-elastic_tensor/): Features ElasticTens... - [matlantis_features.features.elasticity.elastic_tensor.ElasticTensorFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-elastic_tensor-elastictensorfeature/): class matlantis_feat... - [matlantis_features.features.elasticity.elastic_tensor.ElasticTensor](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-elastic_tensor-elastictensor/): class matlantis_feat... - [matlantis_features.features.elasticity.elastic_properties](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-elastic_properties/): PostFeatures PostEla... - [matlantis_features.features.elasticity.elastic_properties.expand_units](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-elastic_properties-expand_units/): matlantis_features. ... - [matlantis_features.features.elasticity.elastic_properties.PostElasticPropertiesFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-elastic_properties-postelasticpropertiesfeature/): class matlantis_feat... - [matlantis_features.features.elasticity.elastic_properties.ElasticProperties](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-elastic_properties-elasticproperties/): class matlantis_feat... - [matlantis_features.features.elasticity.complex_elastic_feature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-complex_elastic_feature/): Features ComplexElas... - [matlantis_features.features.elasticity.complex_elastic_feature.ComplexElasticFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-complex_elastic_feature-complexelasticfeatureresult/): class matlantis_feat... - [matlantis_features.features.elasticity.complex_elastic_feature.ComplexElasticFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-complex_elastic_feature-complexelasticfeature/): class matlantis_feat... - [matlantis_features.features.common.vibration](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-vibration/): Features VibrationFe... - [matlantis_features.features.common.vibration.VibrationFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-vibration-vibrationfeatureresult/): class matlantis_feat... - [matlantis_features.features.common.vibration.VibrationFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-vibration-vibrationfeature/): class matlantis_feat... - [matlantis_features.features.common.vibration.FastVibrationsResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-vibration-fastvibrationsresult/): class matlantis_feat... - [matlantis_features.features.common.vibration.FastVibrations](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-vibration-fastvibrations/): class matlantis_feat... - [matlantis_features.features.common.opt](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt/): Features ASEOptFeatu... - [matlantis_features.features.common.opt.OptFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt-optfeatureresult/): class matlantis_feat... - [matlantis_features.features.common.opt.OptFeatureOutput](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt-optfeatureoutput/): class matlantis_feat... - [matlantis_features.features.common.opt.OptFeatureBase](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt-optfeaturebase/): class matlantis_feat... - [matlantis_features.features.common.opt.MDMinASEOptFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt-mdminaseoptfeature/): class matlantis_feat... - [matlantis_features.features.common.opt.LBFGSLineSearchASEOptFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt-lbfgslinesearchaseoptfeature/): class matlantis_feat... - [matlantis_features.features.common.opt.LBFGSASEOptFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt-lbfgsaseoptfeature/): class matlantis_feat... - [matlantis_features.features.common.opt.FireLBFGSASEOptFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt-firelbfgsaseoptfeature/): class matlantis_feat... - [matlantis_features.features.common.opt.FireASEOptFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt-fireaseoptfeature/): class matlantis_feat... - [matlantis_features.features.common.opt.BFGSLineSearchASEOptFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt-bfgslinesearchaseoptfeature/): class matlantis_feat... - [matlantis_features.features.common.opt.BFGSASEOptFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt-bfgsaseoptfeature/): class matlantis_feat... - [matlantis_features.features.common.opt.ASEOptFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt-aseoptfeature/): class matlantis_feat... - [matlantis_features.features.common.neb](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-neb/): Features NEBFeature(... - [matlantis_features.features.common.neb.NEBFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-neb-nebfeatureresult/): class matlantis_feat... - [matlantis_features.features.common.neb.NEBFeatureOutput](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-neb-nebfeatureoutput/): class matlantis_feat... - [matlantis_features.features.common.neb.NEBFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-neb-nebfeature/): class matlantis_feat... - [matlantis_features.features.common.hessian](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-hessian/): Features HessianFeat... - [matlantis_features.features.common.hessian.HessianFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-hessian-hessianfeatureresult/): class matlantis_feat... - [matlantis_features.features.common.hessian.HessianFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-hessian-hessianfeature/): class matlantis_feat... - [matlantis_features.features.common.gas_thermo](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-gas_thermo/): PostFeatures PostVib... - [matlantis_features.features.common.gas_thermo.PostVibrationGasThermoFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-gas_thermo-postvibrationgasthermofeatureresult/): class matlantis_feat... - [matlantis_features.features.common.gas_thermo.PostVibrationGasThermoFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-gas_thermo-postvibrationgasthermofeature/): class matlantis_feat... - [matlantis_features.features.common.gas_formation_enthalpy](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-gas_formation_enthalpy/): Features ComplexGasF... - [matlantis_features.features.common.gas_formation_enthalpy.GasStandardFormationEnthalpyFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-gas_formation_enthalpy-gasstandardformationenthalpyfeatureresult/): class matlantis_feat... - [matlantis_features.features.common.gas_formation_enthalpy.GasStandardFormationEnthalpyFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-gas_formation_enthalpy-gasstandardformationenthalpyfeature/): class matlantis_feat... - [matlantis_features.features.common.gas_formation_enthalpy.ComplexGasFormationEnthalpyFeatureResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-gas_formation_enthalpy-complexgasformationenthalpyfeatureresult/): class matlantis_feat... - [matlantis_features.features.common.gas_formation_enthalpy.ComplexGasFormationEnthalpyFeature](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-gas_formation_enthalpy-complexgasformationenthalpyfeature/): class matlantis_feat... - [matlantis_features.features.base](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-base/): Classes FeatureBase ... - [matlantis_features.features.base.copy_to_child_conversion](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-base-copy_to_child_conversion/): matlantis_features. ... - [matlantis_features.features.base.FeatureBaseResult](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-base-featurebaseresult/): class matlantis_feat... - [matlantis_features.features.base.FeatureBaseOutput](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-base-featurebaseoutput/): class matlantis_feat... - [matlantis_features.features.base.FeatureBaseCaller](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-base-featurebasecaller/): class matlantis_feat... - [matlantis_features.features.base.FeatureBase](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-base-featurebase/): class matlantis_feat... - [matlantis_features.ase_ext.optimize](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-ase_ext-optimize/): Structure optimizati... - [matlantis_features.ase_ext.optimize.FIRELBFGS](https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-ase_ext-optimize-firelbfgs/): class matlantis_feat... - [Search](https://matlantis.com/ja/resources/technical-document/light-pfp-data-search/): Error Please activat... - [Search](https://matlantis.com/ja/resources/technical-document/light-pfp-search/): Error Please activat... - [付録4: 並列実行のベンチマーク](https://matlantis.com/ja/resources/technical-document/light-pfp-light-pfp-appendix4/): この章では、並列実行のパフォーマンスに関... - [付録3: ブックキーピングのベンチマーク](https://matlantis.com/ja/resources/technical-document/light-pfp-light-pfp-appendix3/): 以下のベンチマークでは、Exmaples... - [付録2: 事前学習済みモデルのベンチマーク結果](https://matlantis.com/ja/resources/technical-document/light-pfp-light-pfp-appendix2/): ケース1: Ni3Al# データセットの... - [付録1: 訓練用制御ファイルの高度な使用法](https://matlantis.com/ja/resources/technical-document/light-pfp-light-pfp-appendix1/): 訓練用制御ファイルの全パラメータ# { ... - [LightPFP について](https://matlantis.com/ja/resources/technical-document/light-pfp/): 1. はじめに# 1. 1 LightP... - [Index](https://matlantis.com/ja/resources/technical-document/light-pfp-genindex/): - [Python Module Index](https://matlantis.com/ja/resources/technical-document/light-pfp-data-py-modindex/): l l light_pfp_data l... - [Data](https://matlantis.com/ja/resources/technical-document/light-pfp-data-modules/): LightPFP Data Refere... - [Utils](https://matlantis.com/ja/resources/technical-document/light-pfp-data-light_pfp_data-utils/): Module containing ut... - [Dataset](https://matlantis.com/ja/resources/technical-document/light-pfp-data-light_pfp_data-utils-dataset/): class light_pfp_data... - [Sample](https://matlantis.com/ja/resources/technical-document/light-pfp-data-light_pfp_data-sample/): Module containing ma... - [Custom](https://matlantis.com/ja/resources/technical-document/light-pfp-data-light_pfp_data-sample-custom/): light_pfp_data. samp... - [Crystal](https://matlantis.com/ja/resources/technical-document/light-pfp-data-light_pfp_data-sample-crystal/): light_pfp_data. samp... - [LightPFP Data Reference](https://matlantis.com/ja/resources/technical-document/light-pfp-data-light_pfp_data/): Sample crystal custo... - [Welcome to LightPFP Data documentation!](https://matlantis.com/ja/resources/technical-document/light-pfp-data/): LightPFP Data Refere... - [Index](https://matlantis.com/ja/resources/technical-document/light-pfp-data-genindex/): A | C | D | G | H | ... - [Search](https://matlantis.com/ja/resources/technical-document/light-pfp-client-search/): Error Please activat... - [Python Module Index](https://matlantis.com/ja/resources/technical-document/light-pfp-client-py-modindex/): l l light_pfp_client... - [Client](https://matlantis.com/ja/resources/technical-document/light-pfp-client-modules/): LightPFP Client Refe... - [Utilities](https://matlantis.com/ja/resources/technical-document/light-pfp-client-light_pfp_client-utils/): Utility package. Mes... - [LightPFP](https://matlantis.com/ja/resources/technical-document/light-pfp-client-light_pfp_client-light_pfp/): Estimator# class lig... - [LightPFP Client Reference](https://matlantis.com/ja/resources/technical-document/light-pfp-client-light_pfp_client/): LightPFP Estimator C... - [Exceptions](https://matlantis.com/ja/resources/technical-document/light-pfp-client-light_pfp_client-exceptions/): Exception classes ar... - [Welcome to LightPFP Client documentation!](https://matlantis.com/ja/resources/technical-document/light-pfp-client/): LightPFP Client Refe... - [Search](https://matlantis.com/ja/resources/technical-document/light-pfp-client-html-search/): Error Please activat... - [Python Module Index](https://matlantis.com/ja/resources/technical-document/light-pfp-client-html-py-modindex/): l l light_pfp_client... - [Client](https://matlantis.com/ja/resources/technical-document/light-pfp-client-html-modules/): LightPFP Client Refe... - [Utilities](https://matlantis.com/ja/resources/technical-document/light-pfp-client-html-light_pfp_client-utils/): Utility package. Mes... - [LightPFP](https://matlantis.com/ja/resources/technical-document/light-pfp-client-html-light_pfp_client-light_pfp/): Estimator# class lig... - [LightPFP Client Reference](https://matlantis.com/ja/resources/technical-document/light-pfp-client-html-light_pfp_client/): LightPFP Estimator C... - [Exceptions](https://matlantis.com/ja/resources/technical-document/light-pfp-client-html-light_pfp_client-exceptions/): Exception classes ar... - [Welcome to LightPFP Client documentation!](https://matlantis.com/ja/resources/technical-document/light-pfp-client-html/): LightPFP Client Refe... - [Index](https://matlantis.com/ja/resources/technical-document/light-pfp-client-html-genindex/): A | B | C | D | E | ... - [Index](https://matlantis.com/ja/resources/technical-document/light-pfp-client-genindex/): A | B | C | D | E | ... - [Search](https://matlantis.com/ja/resources/technical-document/light-pfp-autogen-search/): Error Please activat... - [Python Module Index](https://matlantis.com/ja/resources/technical-document/light-pfp-autogen-py-modindex/): l l light_pfp_autoge... - [Autogen](https://matlantis.com/ja/resources/technical-document/light-pfp-autogen-modules/): LightPFP Autogen Ref... - [Utilities](https://matlantis.com/ja/resources/technical-document/light-pfp-autogen-light_pfp_autogen-utils/): light_pfp_autogen. u... - [LightPFP Autogen Reference](https://matlantis.com/ja/resources/technical-document/light-pfp-autogen-light_pfp_autogen/): Active Learning Conf... - [Context](https://matlantis.com/ja/resources/technical-document/light-pfp-autogen-light_pfp_autogen-context/): class light_pfp_auto... - [Config](https://matlantis.com/ja/resources/technical-document/light-pfp-autogen-light_pfp_autogen-config/): class light_pfp_auto... - [Active Learning](https://matlantis.com/ja/resources/technical-document/light-pfp-autogen-light_pfp_autogen-active_learning/): class light_pfp_auto... - [Welcome to LightPFP Autogen documentation!](https://matlantis.com/ja/resources/technical-document/light-pfp-autogen/): LightPFP Autogen Ref... - [Index](https://matlantis.com/ja/resources/technical-document/light-pfp-autogen-genindex/): A | B | C | D | E | ... - [DFT-D3補正に関するアップデート](https://matlantis.com/ja/resources/technical-document/d3-validation-versions-latest/): DFT-D3補正に関するアップデート 概... - [DFT-D3補正の概要](https://matlantis.com/ja/resources/technical-document/d3-description-versions-latest/): DFT-D3補正について Matlant... --- ## PFN Blog - [PFP を用いた結晶構造予測](https://matlantis.com/ja/blog/pfp-%e3%82%92%e7%94%a8%e3%81%84%e3%81%9f%e7%b5%90%e6%99%b6%e6%a7%8b%e9%80%a0%e4%ba%88%e6%b8%ac/): この記事は先日 arXiv に投稿した論... - [PFPを用いた表面エネルギーのベンチマーク](https://matlantis.com/ja/blog/pfp%e3%82%92%e7%94%a8%e3%81%84%e3%81%9f%e8%a1%a8%e9%9d%a2%e3%82%a8%e3%83%8d%e3%83%ab%e3%82%ae%e3%83%bc%e3%81%ae%e3%83%99%e3%83%b3%e3%83%81%e3%83%9e%e3%83%bc%e3%82%af/): この記事は先日公開したブログBenchm... - [PFPを用いた格子熱伝導率計算](https://matlantis.com/ja/blog/pfp%e3%82%92%e7%94%a8%e3%81%84%e3%81%9f%e6%a0%bc%e5%ad%90%e7%86%b1%e4%bc%9d%e5%b0%8e%e7%8e%87%e8%a8%88%e7%ae%97/): この記事は先日公開したMaterials... - [LightPFPの酵素反応への適用](https://matlantis.com/ja/blog/lightpfp%e3%81%ae%e9%85%b5%e7%b4%a0%e5%8f%8d%e5%bf%9c%e3%81%b8%e3%81%ae%e9%81%a9%e7%94%a8/): 本記事は、2024年夏季インターンシップ... - [スピン自由度を考慮したNeural Network Potentialの構築とcDFTを用いたデータセット作成](https://matlantis.com/ja/blog/%e3%82%b9%e3%83%94%e3%83%b3%e8%87%aa%e7%94%b1%e5%ba%a6%e3%82%92%e8%80%83%e6%85%ae%e3%81%97%e3%81%9fneural-network-potential%e3%81%ae%e6%a7%8b%e7%af%89%e3%81%a8cdft%e3%82%92%e7%94%a8%e3%81%84%e3%81%9f/): 本記事は、2024年夏季インターンシップ... - [深層学習用プロセッサーMN-Core 2を用いた分子動力学法による自由エネルギー計算の高速化](https://matlantis.com/ja/blog/%e6%b7%b1%e5%b1%a4%e5%ad%a6%e7%bf%92%e7%94%a8%e3%83%97%e3%83%ad%e3%82%bb%e3%83%83%e3%82%b5%e3%83%bcmn-core-2%e3%82%92%e7%94%a8%e3%81%84%e3%81%9f%e5%88%86%e5%ad%90%e5%8b%95%e5%8a%9b%e5%ad%a6%e6%b3%95/): はじめに こんにちは！Material ... - [拡散モデルを用いた自由エネルギーの推定](https://matlantis.com/ja/blog/%e6%8b%a1%e6%95%a3%e3%83%a2%e3%83%87%e3%83%ab%e3%82%92%e7%94%a8%e3%81%84%e3%81%9f%e8%87%aa%e7%94%b1%e3%82%a8%e3%83%8d%e3%83%ab%e3%82%ae%e3%83%bc%e3%81%ae%e6%8e%a8%e5%ae%9a/): 本記事は、2023年夏季インターンシップ... - [励起状態 Neural Network Potentialの開発](https://matlantis.com/ja/blog/%e5%8a%b1%e8%b5%b7%e7%8a%b6%e6%85%8b-neural-network-potential%e3%81%ae%e9%96%8b%e7%99%ba/): 本記事は、2023年インターンシップで勤... - [PFPを用いた高速なX線結晶構造解析](https://matlantis.com/ja/blog/pfp%e3%82%92%e7%94%a8%e3%81%84%e3%81%9f%e9%ab%98%e9%80%9f%e3%81%aax%e7%b7%9a%e7%b5%90%e6%99%b6%e6%a7%8b%e9%80%a0%e8%a7%a3%e6%9e%90/): 本記事は、2023年夏季インターンシップ... - [PFPを用いた高速な結晶構造予測とその効率化アルゴリズムの開発](https://matlantis.com/ja/blog/pfp%e3%82%92%e7%94%a8%e3%81%84%e3%81%9f%e9%ab%98%e9%80%9f%e3%81%aa%e7%b5%90%e6%99%b6%e6%a7%8b%e9%80%a0%e4%ba%88%e6%b8%ac%e3%81%a8%e3%81%9d%e3%81%ae%e5%8a%b9%e7%8e%87%e5%8c%96%e3%82%a2%e3%83%ab/): 本記事は，2022年夏季インターンシップ... --- # # Detailed Content ## 固定ページ ### メンテナンス - Published: 2025-06-27 - Modified: 2025-06-27 - URL: https://matlantis.com/ja/maintenance/ --- ### Home - 日本語 - Published: 2025-06-18 - Modified: 2025-06-18 - URL: https://matlantis.com/ja/home-%e6%97%a5%e6%9c%ac%e8%aa%9e/ --- ### 採用情報 - Published: 2025-06-17 - Modified: 2025-06-25 - URL: https://matlantis.com/ja/company/careers/ dummy --- ### Matlantisポータブルガイド - Published: 2025-06-16 - Modified: 2025-06-27 - URL: https://matlantis.com/ja/request-info/ PDF : 7689KB（日本語） この資料で分かること Matlantisのサービスに関する概要 具体的な特徴、導入効果、ユーザー様の声 計算事例集、など こんな方にオススメ！ 研究開発の効率アップを目指す方 現在、DFTやMD計算を利用している方 材料開発に従事している方 約1分で即ダウンロード！ window. addEventListener("message", receiveSize, false); function receiveSize(e) { if (e. origin =... --- ### トップメッセージ - Published: 2025-06-16 - Modified: 2025-06-27 - URL: https://matlantis.com/ja/company/message/ 当社は革新的な材料・素材の創出を可能にすることで、持続可能な世界を実現することをミッションに掲げています。そのために私たちは、Preferred NetworksのAI技術と計算機インフラ、そしてENEOSの化学領域の知識やノウハウの粋を集めてサービスを開発してまいりました。 これまで計算化学は大きな成果を上げてきたものの、計算時間がかかり、問題ごとに手法を特化し、高性能な計算環境を用意する必要がありました。当社がクラウドサービスとして提供する汎用原子レベルシミュレータ「Matlantis™」は... --- ### 引用方法（Citation） - Published: 2025-06-16 - Modified: 2025-06-16 - URL: https://matlantis.com/ja/cases/citation/ 引用方法の例は以下となります。"Calculations are carried out with PFP version X. Y. Z on Matlantis . " PFP citation: Full:So Takamoto, Chikashi Shinagawa, Daisuke Motoki, Kosuke Nakago, Wenwen Li, Iori Kurata, Taku Watanabe, Yoshihiro Yayama, Hiroki Iriguchi, Yusuke... --- ### 会社概要 - Published: 2025-06-10 - Modified: 2025-07-02 - URL: https://matlantis.com/ja/company/profile/ 会社名Matlantis株式会社設立2021年6月1日所在地本社：東京都千代田区大手町1-6-1大手町ビル（受付3階）Googleマップで開く米国拠点1 Broadway, Cambridge, MA 02142, United States代表者代表取締役社長　岡野原 大輔資本金3. 1億円株主株式会社Preferred Networks,ENEOS株式会社,三菱商事株式会社テクニカルアドバイザーJu Li（米マサチューセッツ工科大学教授）適格請求書発行事業者登録番号T801000121857... --- ### Resources - Published: 2025-06-05 - Modified: 2025-06-06 - URL: https://matlantis.com/ja/resources/ --- ### Home > Matlantisは、材料科学とAIを融合した原子レベルのシミュレータです。第一原理計算に匹敵する精度と圧倒的な計算速度で、材料開発を革新します。 - Published: 2025-05-30 - Modified: 2025-07-07 - URL: https://matlantis.com/ja/ --- ### Support - Published: 2025-05-22 - Modified: 2025-05-22 - URL: https://matlantis.com/ja/support/ --- ### Matlantisのお客様・コミュニティ - Published: 2025-05-01 - Modified: 2025-06-02 - URL: https://matlantis.com/ja/company/client/ --- ### Matlantis™利用規約 - Published: 2024-10-15 - Modified: 2025-06-30 - URL: https://matlantis.com/ja/terms/ --- ### 資料請求 - Published: 2024-10-15 - Modified: 2025-07-02 - URL: https://matlantis.com/ja/thanks-request-info/ この資料はMatlantisのサービスに関する概要、特徴、導入効果がわかりやすくまとめられた資料です。 別途、担当者から直接、説明をお聞きになりたい場合は、お問い合わせページよりご要望ください。 資料請求ありがとうございます。 --- ### セキュリティホワイトペーパー<br><span>MatlantisのISO/IEC 27017に基づくセキュリティ要求事項への取り組み</span> - Published: 2024-09-13 - Modified: 2024-12-05 - URL: https://matlantis.com/ja/security-white-paper/ はじめに セキュリティホワイトペーパーの目的 このセキュリティホワイトペーパー（以下、「本書」）は、クラウドセキュリティの国際規格である「ISO/IEC 27017：2015」の中で、お客様に向けた情報開示が求められている要求事項に対して、当社が提供するMatlantis（以下、「本サービス」）のクラウドセキュリティに関する取り組みをご理解いただくことを目的としています。 本書にて、本サービスのクラウドセキュリティへの取り組みをご理解いただき、本サービスをご活用いただくことで、より一層、お客様の... --- ### Publications - Published: 2024-09-11 - Modified: 2024-10-15 - URL: https://matlantis.com/ja/publications/ --- ### クラウドサービス情報セキュリティポリシー - Published: 2024-08-30 - Modified: 2025-06-24 - URL: https://matlantis.com/ja/cloud-security/ Matlantis株式会社（以下、当社）は、クラウドサービスの情報セキュリティを維持した提供及び利用に取り組むため、クラウドサービス情報セキュリティポリシーを確立します。なお、本ポリシーは、別に定める「情報セキュリティポリシー」の下位方針としております。 クラウドサービスの設計及び実装に適用する情報セキュリティ要求事項 お客様からの情報セキュリティ要求事項及び、当社にて確立した本ポリシーを適用し、クラウドサービスの設計及び実装を行います。 クラウドサービスのリスク リスクアセスメントにて特定され... --- ### 情報セキュリティポリシー - Published: 2024-08-30 - Modified: 2025-06-24 - URL: https://matlantis.com/ja/security/ Matlantis株式会社（以下、当社）は、当社が保有する情報資産を事故・災害・犯罪などの脅威から守り、お客様ならびに社会の信頼に応えるべく、以下の方針に基づき、全社で情報セキュリティに取り組みます。 1. 経営者の責任 当社は、経営者主導で組織的かつ継続的に情報セキュリティの改善・向上に努めます。 2. 社内体制の整備 当社は、情報セキュリティの維持及び改善のために組織を設置し、情報セキュリティ対策を社内の正式な規則として定めます。 3. 従業員の取組み 当社の従業員は、情報セキュリティのため... --- ### ヘルプ - Published: 2022-01-21 - Modified: 2024-02-28 - URL: https://matlantis.com/ja/help/ Q. ログインできません。どうしたらよいですか？ お使いの組織にユーザーとして登録されていますか？Matlantis™を使用するには組織の管理者に招待してもらう必要があります。あなたの組織の管理者にお問い合わせください。 サインアップは完了していますか？招待メールにあるリンクからサインアップする必要があります。 サインアップのときに使用したアカウントでログインしていますか？MatlantisはOpen ID Connectを使用しています。サインアップに使用したID Provider（Googl... --- ### Privacy Policy - Published: 2022-01-21 - Modified: 2025-06-25 - URL: https://matlantis.com/ja/privacy/ このプライバシーポリシーは、Matlantis株式会社（以下、「当社」といいます。）が個人データ（以下に定義します。）その他の情報を取得し、これを取り扱うにあたり、その内容及び方法について定めるものです。※1 1. 定義 このプライバシーポリシーにおいて、以下の用語は、それぞれ以下の意味を有します。 ①「個人データ」とは、識別された自然人又は識別可能な自然人に関する情報をいいます。識別可能な自然人とは、特に、氏名、識別番号、位置データ、オンライン識別子のような識別子を参照することにより、又は、当... --- ### Product > 高い汎用性と精度を備えた、独自のNNP（Neural Network Potential）。 Matlantisは従来の原子シミュレータに深層学習モデルを組み込んだNeural Network Potential（NNP）に基づいて、原子スケールで材料の挙動を再現して大規模な材料探索を行うことのできる汎用原子レベルシミュレータです。 - Published: 2022-01-21 - Modified: 2025-06-02 - URL: https://matlantis.com/ja/product/ プロダクトここから HomeProduct Product コア技術と仕組み3つの特長導入してみるはじめ方よくある質問 Technology TechnologyMatlantis™のコア技術と仕組み 高い汎用性と精度を備えた、独自のNNP（Neural Network Potential） Matlantisは従来の原子シミュレータに深層学習モデルを組み込んだNeural Network Potential（NNP）に基づいて、原子スケールで材料の挙動を再現して大規模な材料探索を行うことのでき... --- ### コンタクト > Matlantis™に関するお問い合せ ※営業を目的としたお問合せはご遠慮ください ※ご契約ユーザの方はMatlantis環境下のContactタブよりご質問下さい。 - Published: 2022-01-21 - Modified: 2025-06-19 - URL: https://matlantis.com/ja/contact/ Loading... window. addEventListener("message", receiveSize, false); function receiveSize(e) { if (e. origin === "https://go. marketing. matlantis. com" && e. data. execFlg === "autoHeight") { document. getElementById("formArea"). style. height = e. d... --- ### Company > 革新的なマテリアルの創出に貢献し、持続可能な世界の実現を目指します。PFCCは革新的な材料・素材の創出を可能にすることで、持続可能な世界を実現することをミッションに掲げています。 - Published: 2022-01-21 - Modified: 2025-06-10 - URL: https://matlantis.com/ja/company/ --- ### Cases > Matlantisを用いた、ユーザーの声・計算事例・論文はこちら - Published: 2022-01-21 - Modified: 2023-07-03 - URL: https://matlantis.com/ja/cases/ --- --- ## 投稿 --- ## News ### 【ご案内】Webサイト改修に伴うサイトアクセスの一時停止について - Published: 2025-06-23 - Modified: 2025-06-25 - URL: https://matlantis.com/ja/news/maintenance-notice-20250701/ - News Category: その他 平素よりMatlantisをご利用いただき、誠にありがとうございます。 Webサイト改修作業に伴い、下記日時においてMatlantis公式ページ（https://matlantis. com/）に一時的にアクセスができない状態になります。ご不便をおかけいたしますが、何卒ご理解賜りますようお願い申し上げます。 ■対象期間： 2025年7月1日（火）10:00 ～ 16:00（予定） ■対象範囲： Matlantis公式サイト内の一部ページ（トップページ、製品情報、導入事例など） ※作業の進行状況に... --- ### 【計算事例公開】LightPFPを用いたSiO₂ドライエッチングシミュレーション - Published: 2025-06-19 - Modified: 2025-06-20 - URL: https://matlantis.com/ja/news/sio2-dry-etching-lightpfp/ - News Category: 論文・事例 計算事例ページに新たなMatlantis適用事例を公開しました。この事例では、特定の用途に特化した機械学習ポテンシャルを構築する機能、LightPFPを用いて、SiO2のドライエッチングの解析を行っています。LightPFPにより72,000原子の大規模計算が可能となります。 記事全文はこちらから: LightPFPを用いたSiO₂ドライエッチングシミュレーション LightPFPを用いたSiO2ドライエッチングシミュレーション --- ### Matlantis User Conference 2025 ポスター募集 - Published: 2025-06-19 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/news/matlantis-user-conference2025-poster/ - News Category: イベント・セミナー Matlantis User Conference 2025 開催にあたり、ユーザーの皆様からのポスター発表を募集いたします。Matlantisを活用した画期的な研究や開発事例、新しい知見の共有を通じて、弊社メンバーや他の参加者様との交流を深め、活発な議論から共にイノベーションを加速させることを目指しましょう。今回のテーマは「実験と計算の融合によるCo-Creation ~材料開発イノベーションエコシステムの実現~」ですが、このテーマに沿っていなくても、Matlantisを使った内容であれば、す... --- ### PFCC、2025年7月1日付で「Matlantis」に商号変更 - Published: 2025-06-03 - Modified: 2025-06-20 - URL: https://matlantis.com/ja/news/news-20250603/ - News Category: プレスリリース ～会社名とプロダクト名を統一し、さらなる成長を目指します～ 株式会社Preferred Computational Chemistry（代表取締役社長：岡野原大輔、以下、PFCC）は、2025年7月1日付（予定）で、商号を「Matlantis株式会社」に変更することを決定いたしましたので、お知らせいたします。併せて、米国法人名もPFCC, Inc. から「Matlantis Inc. 」へ変更します。 今回の商号変更は、多くのお客様にご利用いただいている汎用原子レベルシミュレータのプロダクト名称... --- ### 【株式会社クラレ様】Matlantis™活用事例を公開 - Published: 2025-05-09 - Modified: 2025-06-20 - URL: https://matlantis.com/ja/news/information-kuraray-usecase-of-matlantis/ - News Category: 論文・事例 株式会社クラレ様のMatlantis活用事例を公開しました。 日ごろよりMatlantisをご愛顧いただいているクラレ様の活用事例記事を公開しました。同社の研究開発本部で材料研究開発を担う3名の方々に、Matlantis導入の経緯や各部署での使い方などについてお話を伺いました。 詳細は、以下URLよりご覧ください。 https://matlantis. com/ja/case-study/kuraray --- ### 汎用機械学習ポテンシャルの総説論文が公開されました - Published: 2025-04-22 - Modified: 2025-04-18 - URL: https://matlantis.com/ja/news/a-comprehensive-review-on-universal-machine-learning-interatomic-potentials-has-been-published/ - News Category: 論文・事例 Matlantisのコア技術であるAIモデル、PreFerred Potential (PFP)は、汎用機械学習ポテンシャル (Universal Machine Learning Interatomic Potential, U-MLIP) の一つです。U-MLIPは原子間相互作用を学習し、化学反応を計算するためのAIモデルとして、現在様々な企業や研究機関がその開発に取り組んでいます。 この度、MLIPに関する総説的なレビュー論文が公開されました。本論文は、U-MLIPをこれから利用しようとし... --- ### PFCCとENEOSは、NVIDIAソフトウェアを活用したAI駆動による潤滑油・液浸冷却液の探索・最適化を加速 - Published: 2025-03-31 - Modified: 2025-05-12 - URL: https://matlantis.com/ja/news/news-20240327/ - News Category: 企業・経営 株式会社Preferred Computational Chemistry（代表取締役社長：岡野原　大輔、以下、PFCC）は、ＥＮＥＯＳ株式会社（代表取締役　山口　敦治、以下、ＥＮＥＯＳ）と、NVIDIA ALCHEMIソフトウェアを活用した、AI駆動による化学品を含む新材料の探索・最適化を加速するための協業を発表しました。本協業については2025年3月18日（米国カリフォルニア州現地時間）のNVIDIA GTCで発表されました。 本協業では、データセンターのエネルギー効率向上に有効な潤滑油や液... --- ### 【計算事例公開】ALD前駆体とSi基板との表面反応機構解析 - Published: 2025-03-24 - Modified: 2025-03-24 - URL: https://matlantis.com/ja/news/analysis-of-urface-reaction-mechanism-between-ald-precursor-and-substrate/ - News Category: 論文・事例 計算事例ページに新たなMatlantis適用事例を公開しました。この事例では、半導体製造における成膜プロセスとして重要な技術の一つである原子層堆積法（Atomic Layer Deposition: ALD）について、堆積物の前駆体となる物質と堆積する基盤との間で起こる表面反応ついて解析しています。 記事全文はこちらから: ALD前駆体とSi基板との表面反応機構解析 --- ### Atomistic Simulation Tutorialへのコード実行機能追加のお知らせ - Published: 2025-02-17 - Modified: 2025-05-12 - URL: https://matlantis.com/ja/news/announcement-of-new-code-execution-feature-in-atomistic-simulation-tutorial/ - News Category: 製品・サービス この度、PFCCが提供するオンライン学習教材「Atomistic Simulation Tutorial」に、Google Colabを用いたコード実行機能を追加いたしました。これにより、皆様がPythonによる計算化学の学習をさらに快適に行えるようになりました。 「Atomistic Simulation Tutorial」とは？ Atomistic Simulation Tutorial (AST)は、計算化学や原子スケール・分子スケールのシミュレーション技術を学ぶためのオンライン学習教材で... --- ### 「ISO/IEC 27001」および「ISO/IEC 27017」認証取得のお知らせ - Published: 2025-01-23 - Modified: 2025-05-12 - URL: https://matlantis.com/ja/news/news-20250123-iso27001-iso27017/ - News Category: 企業・経営 日頃よりMatlantisをご利用いただきまして、誠にありがとうございます。 このたび、当社は、2025年1月14日付けで情報セキュリティマネジメントシステム（ISMS）に関する国際規格である「ISO/IEC 27001」およびISMSクラウドセキュリティに関する国際規格である「ISO/IEC 27017」の認証を新規取得いたしました。 これにより、当社が提供するサービスは、クラウドサービスに適合した管理体制のもと、世界クラスの堅実な情報セキュリティ対策を実施していることが第三者機関に認められた... --- ### PFCC、Matlantisの新機能 LightPFPを正式販売開始<br>～原子数が現状の10倍以上の大規模なシミュレーションが可能に～ - Published: 2025-01-21 - Modified: 2025-01-22 - URL: https://matlantis.com/ja/news/news20240121-pfcc-matlantis-launch-lightpfp/ - News Category: プレスリリース 株式会社Preferred Computational Chemistry（代表取締役社長：岡野原大輔、以下、PFCC）は、 株式会社Preferred Networks（以下PFN）とＥＮＥＯＳ株式会社（以下、ＥＮＥＯＳ）が共同開発した材料探索用汎用原子レベルシミュレータMatlantis™の新機能LightPFPの販売を正式に開始しました。 Matlantisのコア技術であるPFP*1は、物質を限定せずに分子動力学シミュレーションを行うことのできる汎用機械学習ポテンシャルと呼ばれる技術です。... --- ### セキュリティホワイトペーパーの公開に伴うMatlantis<sup>TM</sup>サービス仕様書改定のお知らせ（改定日 2024年12月3日） - Published: 2024-12-04 - Modified: 2025-05-12 - URL: https://matlantis.com/ja/news/matlantis-service-specifications-due-to-publication-of-security-white-paper/ - News Category: 製品・サービス 日頃よりMatlantisをご利用いただきまして、誠にありがとうございます。 このたび、セキュリティホワイトペーパーの公開に伴い、Matlantisサービス仕様書の内容を一部改定いたします。変更点は、以下のとおりです。 改定日 2024年12月3日（火） 改定の理由 お客様にMatlantisを情報セキュリティの観点からも安心してお使いいただけるよう、クラウドセキュリティに関する対応や取り組みについて、セキュリティホワイトペーパーに取り纏めました。その内容をお客様に周知するために、Matlant... --- ### 【計算事例公開】アンモニア合成触媒開発のための触媒スクリーニング - Published: 2024-11-14 - Modified: 2024-11-14 - URL: https://matlantis.com/ja/news/ammonia-synthesis-catalyst-screening/ - News Category: 論文・事例 ＥＮＥＯＳ株式会社より提供されたMatlantis適用事例を公開しました。この事例では、産業上もっとも重要な反応のひとつであるアンモニア合成のための触媒を対象に、Matlantisを用いた超高速なバーチャルスクリーニングについて検討しています。 記事全文はこちらから: アンモニア合成触媒開発のための触媒スクリーニング --- ### Webサイト一部リニューアルに伴う表示の不具合について - Published: 2024-10-15 - Modified: 2024-10-15 - URL: https://matlantis.com/ja/news/regarding-display-issues-due-to-website-renewal-20241015/ - News Category: その他 この度、当Webサイトの一部をリニューアルいたしました。これに伴い一時的に表示の不具合が発生する可能性がございます。表示の不具合が発生した場合は「Ctrl + F5」を押していただきますようお願いいたします。これによりキャッシュがクリアされ、ページがリロードされます。ご不便をおかけいたしますが、何卒よろしくお願いいたします。 --- ### PFPモデル v7.0.0リリース（メジャーアップデート）のお知らせ - Published: 2024-09-17 - Modified: 2024-09-17 - URL: https://matlantis.com/ja/news/pfp-v7-release/ - News Category: 製品・サービス この度、Matlantisのコア技術となるPreferred Potential (PFP)について、最新版となるv7. 0. 0の提供が開始されました。Matlantisはこれまで72元素の組み合わせのシミュレーションに対応していましたが、本バージョンでは自然界に存在するすべての元素を含む96元素に対応可能となりました。 新たに対応した元素には耐熱性の高い磁石や医療用レーザー、光通信等に利用されるレアアースや、除去などの対象となる放射性元素も含まれ、Matlantisの用途の拡大が期待されます... --- ### 米MITのJu Li教授がPFCCのテクニカルアドバイザーに就任 - Published: 2024-08-01 - Modified: 2025-05-12 - URL: https://matlantis.com/ja/news/prof-ju-li-as-technical-adviser/ - News Category: 企業・経営 株式会社Preferred Computational Chemistry（代表取締役社長：岡野原大輔、以下、PFCC）において、米マサチューセッツ工科大学（MIT）のJu Li（ジュ・リー）教授が、テクニカルアドバイザーに就任しました。 Li教授は、材料科学の分野において、特に時間スケールを克服する原子シミュレーション手法、エネルギー貯蔵と変換に関する実験及び理論的手法、非平衡状態における材料について先駆的な研究を行ってきた第一人者です。現在Li教授はPFCCの親会社であるPreferred ... --- ### 【計算事例公開】NEB法を用いたMOFのCO<sub>2</sub>吸着ダイナミクスの解析 - Published: 2024-07-12 - Modified: 2024-07-12 - URL: https://matlantis.com/ja/news/publication-of-analysis-of-co2-adsorption-dynamics-of-mof-using-neb-method/ - News Category: 論文・事例 東京工業大学より提供されたMatlantis適用事例を公開しました。この事例では、外部との接点を持たない孤立した細孔を有する特定のMetal-organic frameworks（MOFs）がCO2を選択的に吸着・貯蔵する性質を発現することについて、Matlantisを用いたメカニズムの解明を行いました。 記事全文はこちらから: 計算事例の詳細を読む --- ### PFCC、三菱商事と業務資本提携<br>材料探索分野の汎用原子レベルシミュレータMatlantisの海外展開で連携 - Published: 2024-06-03 - Modified: 2024-05-30 - URL: https://matlantis.com/ja/news/business-and-capital-alliance-with-mc/ - News Category: プレスリリース 株式会社Preferred Computational Chemistry（代表取締役社長：岡野原大輔、以下、PFCC）は、三菱商事株式会社（代表取締役 社長：中西勝也、以下、三菱商事）と業務資本提携を行いました。今回の業務資本提携により、PFCCは三菱商事のグローバルネットワークを活用して、汎用原子レベルシミュレータMatlantis™の海外での販売を強化します。 PFCCは、株式会社Preferred Networks（以下、PFN）とＥＮＥＯＳ株式会社（以下、ＥＮＥＯＳ）の合弁会社として2... --- ### 【AGC株式会社様】Matlantisの活用事例を公開 - Published: 2024-04-25 - Modified: 2024-04-25 - URL: https://matlantis.com/ja/news/information-agc-usecase-of-matlantis/ - News Category: 論文・事例 AGC株式会社様のMatlantis活用事例を公開しました。 日ごろよりMatlantisをご愛顧いただいているAGC様の活用事例記事を公開しました。同社の技術本部先端基盤研究所と材料融合研究所で材料研究開発を担う３名の研究者に、Matlantis導入の経緯や各部署での使い方などについてお話を伺いました。 詳細は、以下URLよりご覧ください。https://matlantis. com/ja/case-study/agc --- ### GRRM20 with Matlantis 適用事例公開 > GRRM20 with Matlantis の計算速度の高速化や大規模系への応用可能性を示すため、周期境界系での反応経路探索として、白金触媒上での 1) 一酸化炭素の酸化反応、2) メチルシクロヘキサン（MCH）の脱水素反応の反応経路探索を実行しました。 - Published: 2024-04-11 - Modified: 2024-06-20 - URL: https://matlantis.com/ja/news/grrm20-with-matlantis-casestudy/ - News Category: 論文・事例 GRRM20 with Matlantis の 共同開発においてENEOS株式会社から提供された適用事例を公開しました。この事例ではGRRM20 with Matlantisを使用し、白金触媒上での一酸化炭素の酸化反応、およびメチルシクロヘキサン（MCH）の脱水素反応の反応経路探索を実行し、妥当性および有用性を示しました。記事全文はこちらから: 計算事例の詳細を読む --- ### Matlantis™利用規約及びサービス仕様書改定のお知らせ（改定日 2024年4月1日） > Matlantisをご利用いただき、誠にありがとうございます。 このたび、「Matlantis™利用規約」及び「Matlantisサービス仕様書」の内容を一部改定することになりました（改定日：2024年4月1日）詳細につきましては記事をクリックいただけますと確認いただけます。 - Published: 2024-04-01 - Modified: 2025-05-12 - URL: https://matlantis.com/ja/news/update-service-specification-20240401/ - News Category: 製品・サービス Matlantisをご利用いただき、誠にありがとうございます。このたび、「Matlantis™利用規約」及び「Matlantisサービス仕様書」の内容を一部改定することになりました（改定日：2024年4月1日）。 主な変更点は、以下のとおりです。 Matlantis™利用規約 本規約に基づく顧客とライセンサとの間の契約の成立時期を明記（第2条第1項、第13 条）本サービスの利用に関し適用ある法令等の遵守に関する事項を明記（第3条第1項）顧客による出力データの帰属先を明記（第7条第1項）無償版（フ... --- ### HPCシステムズ・Preferred Computational Chemistry・ＥＮＥＯＳ 「GRRM20 with Matlantis」を共同開発 <br>化学反応経路を自動探索して、研究開発を加速させるソリューションを提供 > HPC システムズ株式会社、、株式会社Preferred Computational ChemistryおよびＥＮＥＯＳ株式会社は、共同開発した「GRRM20 withMatlantis」の提供を開始します。MatlantisTM 上でGRRM を用いることにより、革新的な計算速度で化学反応経路の自動探索を実現します。 - Published: 2024-03-04 - Modified: 2024-03-05 - URL: https://matlantis.com/ja/news/grrm20-with-matlantis/ - News Category: プレスリリース HPC システムズ株式会社（代表取締役 小野 鉄平、以下 HPC システムズ）、株式会社Preferred Computational Chemistry（代表取締役社長　岡野原 大輔、以下PFCC）およびＥＮＥＯＳ株式会社（代表取締役　宮田　知秀、以下 ＥＮＥＯＳ）は、共同開発した「GRRM20 with Matlantis」の提供を2024 年3 月11 日(月)に開始 １※ します。「GRRM20 with Matlantis」は、MatlantisTM 上でGRRM を用いることにより、... --- ### PFPモデル v5.0.0リリース（メジャーアップデート）のお知らせ > 2021年7月のMatlantisのリリース以降、約半年に1回のアップデートを行い、2024年2月現在では最新版となるv5.0.0が提供されています。 ここでは、最新版となるv5.0.0の検証結果について紹介いたします。 - Published: 2024-02-29 - Modified: 2024-04-04 - URL: https://matlantis.com/ja/news/pfp-validation-for-public-v5-0-0/ - News Category: 製品・サービス 概要 2021年7月のMatlantisのリリース以降、コア技術となるNNP (Neural Network Potential )であるPFP (Preferred Potential) は約半年に1回のアップデートを行い、2024年2月現在では最新版となるv5. 0. 0が提供されています。 ここでは、最新版となるv5. 0. 0の検証結果について紹介いたします。 結果 Matbench Discoveryによるベンチマーク Matbench Discovery は、新しい安定な無機結晶を探... --- ### 材料探索を高速化する汎用原子レベルシミュレータ Matlantisを欧州で提供開始 - Published: 2024-01-18 - Modified: 2025-05-12 - URL: https://matlantis.com/ja/news/matlantis-eu-launch/ - News Category: 製品・サービス 株式会社Preferred Computational Chemistry（本社：東京都千代田区、代表取締役社長：岡野原 大輔、プリファードコンピュテーショナルケミストリー、以下、PFCC）は2023年12月より、材料探索を高速化する汎用原子レベルシミュレータ Matlantis™（マトランティス）を日本、米国に続き、新たに欧州にもサーバーを設置し、欧州市場における企業・団体向けにサービスを提供開始しました。 MatlantisはNature Communications誌のEditor’s C... --- ### 【講座ご案内】<br>Matlantisユーザー向けにスキルアップNeXt社との<br>材料開発分野の人材育成プログラムを提供<br>～材料化学と情報科学の知識を持った人材の育成を支援～ > 株式会社スキルアップNeXtと材料開発分野の人材育成において連携することとなりました。本教育プログラムは、計算化学によって革新的な材料を効率的かつ効果的に生み出すマテリアルズ・インフォマティクス(MI)分野の人材を育成することを目的としています。 - Published: 2023-12-18 - Modified: 2025-06-19 - URL: https://matlantis.com/ja/news/collaboration-with-skill-up-next/ - News Category: 製品・サービス PDF版はこちら>> 株式会社Preferred Computational Chemistry（本社：東京都千代田区、代表取締役社長　岡野原 大輔、以下PFCC）は、汎用原子レベルシミュレータMatlantis™のユーザー向けに、マテリアルズ・インフォマティクス（MI）および関連する基礎講座の受講費用を半額補助する研修支援を開始します。 PFCCでは、Matlantisを効率的かつ効果的に活用していただけるよう、材料科学と情報科学の知識を持ったMI人材育成に取り組むMatlantisユーザーの... --- ### 【機能連携に関するご案内】<br>アドバンスソフト社の「Advance/NanoLabo」と<br>Preferred Computational Chemistry社の「Matlantis」 > アドバンスソフト株式会社と株式会社Preferred Computational Chemistry (以下PFCC) は、素材開発におけるDX強化に向けて、機能連携することとなりました。この連携により、Advance/NanoLabo 上でモデリングした構造に関して、Matlantis 上でよりスムーズに様々なシミュレーションを実施することが可能となります。 - Published: 2023-11-15 - Modified: 2025-05-12 - URL: https://matlantis.com/ja/news/collaborate-on-functionality-advancesoft-and-pfcc/ - News Category: 製品・サービス アドバンスソフト株式会社と株式会社Preferred Computational Chemistry (以下PFCC) は、素材開発におけるDX強化に向けて、機能連携することとなりました。アドバンスソフトは第一原理計算や分子動力学計算の結果を瞬時に可視化するグラフィカルなユーザーインターフェース (GUI) を提供し、PFCCは深層学習などのAI技術を活用した高速な汎用原子レベルシミュレーションクラウドサービスを提供しています。 この連携により、Advance/NanoLabo 上でモデリングし... --- ### 【花王株式会社様】Matlantisの活用事例を公開 - Published: 2023-10-11 - Modified: 2023-10-11 - URL: https://matlantis.com/ja/news/information-kao-usecase-of-matlantis/ - News Category: 論文・事例 花王株式会社様のMatlantis活用事例を公開しました。 日ごろよりMatlantisをご愛顧いただいている花王様の活用事例記事を公開しました。どのような研究に取り組まれているのか、また、開発のスピードアップを図るためにどのようにMatlantisを活用されているのかについてお話しいただきました。 詳細は、以下URLよりご覧ください。https://matlantis. com/ja/case-study/kao-usecase-of-matlantis --- ### PFP v4 バリデーション - Published: 2023-09-11 - Modified: 2023-09-12 - URL: https://matlantis.com/ja/news/pfp-v4-validation/ - News Category: 製品・サービス 概要 2021年7月のMatlantisのリリース以降、コア技術となるNNP (Neural Network Potential)であるPFP (Preferred Potential) は約半年に1回のアップデートを行い、2023年8月現在では最新版となるv4が提供されています。 ここでは、最新版となるv4の検証結果について、v3と比較しつつ紹介いたします。 計算手法 比較対象とする密度汎関数法(Density Functional Theory, DFT)計算は、VASP 5. 4. 4を用... --- ### 適格請求書発行事業者登録番号のお知らせ - Published: 2023-07-25 - Modified: 2023-07-25 - URL: https://matlantis.com/ja/news/pfcc-qualified-billing-business-registration-number/ - News Category: その他 2023年10月1日に施行される適格請求書等保存方式（通称：インボイス制度）について、適格請求書発行事業者登録番号をCompany（会社概要）に掲載いたしました。 PFCCの適格請求書発行事業者登録番号は下記のとおりです。T8010001218574登録年月日：令和5年10月1日 上記の登録番号は国税庁の適格請求書発行事業者公表サイトでご確認いただけます。 --- ### Preferred Computational Chemistry事業開始2周年のお知らせ - Published: 2023-07-01 - Modified: 2025-05-12 - URL: https://matlantis.com/ja/news/pfcc-2years-anniversary/ - News Category: 企業・経営 Preferred Computational Chemistry (PFCC)は、2023年7月1日に事業開始2周年を迎えました。お客様をはじめとする関係者の皆様に、心より御礼申し上げます。 この1年間（PFCC事業開始2年目）で、PFCC/Matlantis事業は着実に前進し、お客様のMatlantis活用事例（論文公開など）も増えてきました。そこで、本ニュースリリースでは「代表取締役社長 岡野原の挨拶」「Matlantis活用事例まとめ」を掲載させていただきます。 代表取締役社長 岡野原の... --- ### 材料探索を高速化する汎用原子レベルシミュレータ Matlantisを米国で提供開始 - Published: 2023-04-28 - Modified: 2023-09-08 - URL: https://matlantis.com/ja/news/matlantis-us-launch/ - News Category: プレスリリース 株式会社Preferred NetworksとＥＮＥＯＳ株式会社の合弁会社である株式会社Preferred Computational Chemistry（本社：東京都千代田区、代表取締役社長：岡野原 大輔、プリファードコンピュテーショナルケミストリー、以下、PFCC）は本日、材料探索を高速化する汎用原子レベルシミュレータ Matlantis™（マトランティス）を米国の企業・団体向けにクラウドサービスとして提供開始しました。MatlantisはNature Communications誌のEdi... --- ### Matlantis™利用規約改定のお知らせ（改定日 2023年4月1日） - Published: 2023-03-31 - Modified: 2025-05-12 - URL: https://matlantis.com/ja/news/terms-of-use-revised-20230401/ - News Category: 製品・サービス Matlantisをご利用いただき、誠にありがとうございます。このたび、Matlantis™利用規約の内容を一部改定することになりました。変更点は、以下のとおりです。 改定日2023年4月１日 変更点日本国外所在の顧客の皆様との契約に対応するため、利用規約の言語に関する定め（第20条）を変更いたしました。 ご不明点などございましたら、お問い合わせいただけますと幸いです。今後ともMatlantisをよろしくお願い申し上げます。 --- ### 【兵庫県立大学 鷲津先生】Matlantis™を活用した計算事例を公開 - Published: 2023-03-27 - Modified: 2023-03-27 - URL: https://matlantis.com/ja/news/university_of_hyogo_washizulab_zndtp/ - News Category: 論文・事例 兵庫県立大学 鷲津研究室様のMatlantis活用事例を公開しました。 事例タイトル ZnDTP潤滑油添加剤の表面反応ダイナミクス 詳細は以下URLをご覧ください。https://matlantis. com/ja/calculation/university-of-hyogo-washizu-lab-1 今後、ユーザーの皆様からMatlantisを用いたさらなる成果が創出されることを期待しています。 --- ### 【早稲田大学 関根先生】Matlantis™を活用した計算事例を公開 - Published: 2023-03-13 - Modified: 2023-03-13 - URL: https://matlantis.com/ja/news/waseda_sekinelab-cu2in/ - News Category: 論文・事例 早稲田大学 関根研究室 様のMatlantis活用事例を公開しました。 Cu2In合金クラスターでMD計算を実行し、逆水性ガスシフト反応触媒の実反応温度での表面構造を考察した事例となります。 詳細は以下URLをご覧ください。https://matlantis. com/ja/calculation/waseda-sekinelab-case-study 今後、ユーザーの皆様からMatlantisを用いたさらなる成果が創出されることを期待しています。 --- ### PFPモデル v4.0.0リリース（メジャーアップデート）のお知らせ - Published: 2023-03-10 - Modified: 2023-03-10 - URL: https://matlantis.com/ja/news/pfp-v4-0-0-release/ - News Category: 製品・サービス Matlantisをご利用いただき、誠にありがとうございます。 このたび、Matlantisの新しいPFP（機械学習力場）モデル v4. 0. 0をリリースいたしました。モデル v4. 0. 0 は、v3. 0. 0に比べて、より拡張されたデータセットで学習したモデルです。引き続き、今までの PFPモデルも使用することができます。 主なアップデート 分子間相互作用の再現性がさらに向上し、密度などの液体に関する物性の再現性の向上が見込まれます。バルク結晶構造のエネルギー順序及び密度の再現性が向上し... --- ### Matlantis™に関するperspective論文が公開されました - Published: 2023-03-02 - Modified: 2023-03-03 - URL: https://matlantis.com/ja/news/pfp-perspective/ - News Category: 論文・事例 Matlantisのコア技術である汎用ニューラルネットワークポテンシャル PFPの計算化学史上の位置づけ・進歩性を概説したperspective論文がPFNとMITの研究者の連名で公開されております。Matlantisに限らず機械学習ポテンシャル全般に興味がある方はぜひご一読ください。 "Towards universal neural network interatomic potential"So Takamoto, Daisuke Okanohara, Qing-Jie Li, Ju Li... --- ### 【信州大学 久間先生】Matlantis™を活用した論文が公開されました - Published: 2023-02-17 - Modified: 2023-02-17 - URL: https://matlantis.com/ja/news/shinshu_dr-hisama/ - News Category: 論文・事例 Matlantis™を活用した論文が公開されました。PFPで得られる部分電荷を用いて、外部電場下での電気伝導度を計算することが可能であることを示した論文となります。 "Molecular dynamics of electric-field driven ionic systems using a universal neural-network potential"Kaoru Hisama, Gerardo Valadez Huerta, Michihisa KoyamaComputation... --- ### Matlantis™利用規約改定のお知らせ（改定日 2023年2月1日） - Published: 2023-01-05 - Modified: 2025-05-12 - URL: https://matlantis.com/ja/news/terms-of-use-revise-20230201/ - News Category: 製品・サービス Matlantisをご利用いただき、誠にありがとうございます。このたび、「Matlantis™利用規約」の内容を一部改定することになりました。主な変更点は、以下のとおりです。 改定日2023年2月１日 主な変更点・許諾国/地域外での利用、大量破壊兵器等の開発等を目的とする使用の禁止に関する条項の追記（第3条第1項、第21条）・利用状況の監査に関する条項の追記（第4条の2）・その他、表現をわかりやすく変更いたしました ご不明点などございましたら、お問い合わせいただけますと幸いです。今後ともMatl... --- ### Privacy Policy改定のお知らせ（改定日 2022年12月5日） - Published: 2022-12-01 - Modified: 2025-06-19 - URL: https://matlantis.com/ja/news/privacy-policy-renew-20221205/ - News Category: その他 Matlantisをご利用いただき、誠にありがとうございます。このたび、株式会社Preferred Computational Chemistryのプライバシーポリシーの内容を一部改定することになりました。 変更内容は、以下のとおりです。 改定日 2022年12月5日（月） 改定内容 1. EU一般データ保護規則（GDPR）対応のポリシーを追加いたします。 EU域内の個人データ保護を定めるEU一般データ保護規則（GDPR）に対応するための記載を追加いたします。 2. 当社が運営するサービス・商品... --- ### Atomistic simulation tutorial v1.2.0 の公開 - Published: 2022-11-16 - Modified: 2025-05-12 - URL: https://matlantis.com/ja/news/atomistic-simulation-tutorial-v120/ - News Category: 製品・サービス Atomistic simulation tutorialの version 1. 2. 0 を公開しました。 主な変更点として、英訳文の追加を行っています。 以下でドキュメント及びコードをご覧いただけます。 ドキュメントEnglish: https://docs. matlantis. com/atomistic-simulation-tutorial/en/Japanese: https://docs. matlantis. com/atomistic-simulation-tutorial... --- ### PFCC Linkedinページ開設のお知らせ - Published: 2022-10-17 - Modified: 2022-10-17 - URL: https://matlantis.com/ja/news/pfcc-linkedin-page/ - News Category: その他 このたび、PFCCの公式Linkedinページを開設し、採用情報公開いたしました。 私たちと共に弊社ミッション「革新的なマテリアルを創出し、持続可能な世界を実現する」を達成することに興味のある方は、ぜひ、エントリーいただけますと幸いです。 弊社メンバーの想いを綴ったこちらの記事もご覧ください。 今後とも、PFCC/Matlantisをよろしくお願い申し上げます。 --- ### PFPモデル v3.0.0リリース（メジャーアップデート）のお知らせ - Published: 2022-09-16 - Modified: 2022-09-16 - URL: https://matlantis.com/ja/news/pfp-v3-0-0-release/ - News Category: 製品・サービス Matlantisをご利用いただき、誠にありがとうございます。このたび、Matlantisの新しいPFP（機械学習力場）モデル v3. 0. 0をリリースいたしました。引き続き、今までの PFP モデルも使用することができます。 主なアップデート 対応元素の種類を増やしました。周期表の大部分をカバーする72元素に対応しました。データセットの拡張およびニューラルネットワークアーキテクチャの改良を行い、精度の向上をしました。 詳細については、こちらをご覧ください。 今後とも、Matlantisをよろ... --- ### Matlantisを活用した論文のプレプリントが公開されました - Published: 2022-09-14 - Modified: 2022-09-14 - URL: https://matlantis.com/ja/news/matlantis-journal-shinshu-cyber-catalysis/ - News Category: 論文・事例 "Cyber Catalysis: N2 Dissociation over Ruthenium Catalyst with Strong Metal-Support Interaction"Gerardo Valadez Huerta, Kaoru Hisama, Katsutoshi Sato, Katsutoshi Nagaoka, Michihisa KoyamaDOI: 10. 48550/arXiv. 2208. 13385 論文はこちらのURLからもアクセス可能です：https:/... --- ### Preferred Computational Chemistry事業開始1周年記念特設ページ公開 - Published: 2022-07-01 - Modified: 2022-07-25 - URL: https://matlantis.com/ja/news/preferred-computational-chemistry-1st-anniversary/ - News Category: その他 Preferred Computational Chemistry (PFCC)の事業開始1周年を記念して、特設webページを公開しました。 1周年記念特設ページはこちら：https://matlantis. com/wp-content/static/ja/1st_anniversary/ 特設ページコンテンツ PFCC代表取締役社長 岡野原メッセージトヨタ自動車株式会社 Matlantis活用事例（ユーザーインタビュー）：https://youtu. be/vaIWwDZKF4sサービス提供... --- ### Atomistic simulation tutorial の公開 - Published: 2022-06-30 - Modified: 2025-05-12 - URL: https://matlantis.com/ja/news/atomistic-simulation-tutorial/ - News Category: 製品・サービス 原子シミュレーションを活用した材料開発のさらなる促進のため、atomistic simulation tutorial を公開します。以下で、ドキュメント及びコードを公開しています。 Document: https://docs. matlantis. com/atomistic-simulation-tutorial/ja/Code: https://github. com/matlantis-pfcc/atomistic-simulation-tutorial 内容 公開時点では以下のような... --- ### Nature Communicationsに掲載されたPFPの論文が、Editor's Highlightsに選ばれました - Published: 2022-06-02 - Modified: 2023-01-17 - URL: https://matlantis.com/ja/news/nature-communications-editors-highlights/ - News Category: 論文・事例 Nature Communicationsに掲載されたPFPの論文が、"AI and machine learning"部門と"Materials science and chemistry"部門の2つでEditor's Highlightsに選ばれました。 http://www. nature. com/collections/ceiajcdbeb http://www. nature. com/collections/eecgdgijhh なお、Editor's Highlightsは、Na... --- ### Matlantis™を支えるコア技術「PFP」に関する論文が学術誌Nature Communicationsに掲載 - Published: 2022-05-30 - Modified: 2022-05-30 - URL: https://matlantis.com/ja/news/pfp-journal-naturecommunications/ - News Category: 論文・事例 Matlantis™を支えるコア技術「PFP」に関する論文が、学術誌Nature Communicationsに掲載されました。 "Towards universal neural network potential for material discovery applicable to arbitrary combination of 45 elements"So Takamoto, Chikashi Shinagawa, Daisuke Motoki, Kosuke Nakago, Wen... --- ### Matlantis™利用規約改定のお知らせ（改定日 2022年5月20日） - Published: 2022-05-19 - Modified: 2025-05-12 - URL: https://matlantis.com/ja/news/terms-of-use-20220520/ - News Category: 製品・サービス Matlantisをご利用いただき、誠にありがとうございます。このたび、「Matlantis™利用規約」の内容を一部改定することになりました。変更点は、以下のとおりです。 改定日2022年5月20日 変更点・第13条記載の文言「第20条（無償版に係る特則）」を削除 変更理由・「無償版に係る特則」は既に廃止されており、有効期間が存在しないため ご不明点などございましたら、お問い合わせいただけますと幸いです。今後ともMatlantisをよろしくお願い申し上げます。 --- ### Matlantisに関する論文更新のお知らせ - Published: 2022-04-12 - Modified: 2022-04-12 - URL: https://matlantis.com/ja/news/updated-paper-on-matlantis/ - News Category: 論文・事例 arXivに掲載しているPFPのプレプリントを更新しました。前の版から内容が大幅に増加しています。 https://arxiv. org/abs/2106. 14583v2 主な差分として、以下の追加トピックが記載されています。 ・ PFPデータセットの作成方法と統計情報・ PFPアーキテクチャのより詳細な解説・ 他NNPアーキテクチャとの比較ベンチマーク・ 先行する学習済みNNPモデルとの比較・ 本文の内容と関連した追加の計算事例 今後とも、PFCC / Matlantisをよろしくお願いしま... --- ### matlantis-contribリポジトリの公開 - Published: 2022-03-24 - Modified: 2025-05-12 - URL: https://matlantis.com/ja/news/matlantis-contrib-release/ - News Category: 製品・サービス PFCCでは、Matlantis™を用いた計算事例や計算化学を行う上で役立つコードを集めて公開をしています。 https://github. com/matlantis-pfcc/matlantis-contrib Matlantis は、プログラミング言語 pythonを用いてJupyter Labの環境上でシミュレーションのプログラミングを進めていくことができます。慣れればインタラクティブに計算結果を確認しながら次の仮説を検討し実験を進めたり、柔軟に様々な計算を実現することができますが、これ... --- ### PFPモデル v2.0.0リリース（メジャーアップデート）のお知らせ - Published: 2022-02-17 - Modified: 2022-03-24 - URL: https://matlantis.com/ja/news/new-release-pfp-model-v2-0-0/ - News Category: 製品・サービス Matlantisをご利用いただき、誠にありがとうございます。 このたび、Matlantisの新しいPFP（機械学習力場）モデル v2. 0. 0をリリースいたしました。 モデル v2. 0. 0 は Hubbard 補正のない結晶系の計算モードをサポートしています。 引き続き、今までの PFP モデルも使用することができます。 主なアップデート 1. 拡張したデータセットを使って新規に学習した PFP モデル v2. 0. 0 を追加しました。 ・多元素結晶の再現性向上が期待されます。 ・原子... --- ### Matlantis™利用規約改定のお知らせ（改定日 2022年2月1日） - Published: 2022-01-31 - Modified: 2025-07-07 - URL: https://matlantis.com/ja/news/updates-to-matlantis-terms-of-use-effective-2022-2-1/ - News Category: 製品・サービス Matlantisをご利用いただき、誠にありがとうございます。 このたび、「Matlantis™利用規約」の内容を一部改定することになりました。 主な変更点は、以下のとおりです。 改定日 2022年2月１日 主な変更点 ・入力データ及び出力データの定義を明記（第8条第1項） ・知的財産権の対象を明確化（第7条） ・秘密情報の管理方法を明確化（第8条） ・損害賠償の取扱いについて詳細を明記（第11条） ・契約終了時の取扱いを明記（第13条第2項） ・無償版に係る特則の削除 ・利用規約正文言語を「日... --- ### Privacy Policy改定のお知らせ（改定日 2021年7月21日） - Published: 2021-07-21 - Modified: 2025-07-02 - URL: https://matlantis.com/ja/news/privacy-policy-20210721/ - News Category: その他 Matlantisをご利用いただき、誠にありがとうございます。このたび、株式会社Preferred Computational Chemistryのプライバシーポリシーの内容を一部改定することになりました。変更点は、以下のとおりです。 改定日 2021年7月21日（水） 改定理由 当社のお問い合わせフォームからお問い合わせをいただいた方やイベント等にご参加いただいた方に対して、メール配信により当社サービスの機能アップデートやイベント開催等のお知らせをさせていただくために、利用目的に以下の記載を追... --- ### PFCC、新物質開発や材料探索を高速化する汎用原子レベルシミュレータMatlantisをクラウドサービスとして提供開始 - Published: 2021-07-06 - Modified: 2022-01-19 - URL: https://matlantis.com/ja/news/pfcc-launches-matlantis-atomistic-simulator-as-cloud-based-service/ - News Category: プレスリリース 株式会社Preferred Networks（代表取締役最高経営責任者：西川 徹、以下、PFN）とENEOS株式会社（代表取締役社長：大田 勝幸、以下、ENEOS）の共同出資により2021年6月1日に設立した株式会社Preferred Computational Chemistry（本社：東京都千代田区、代表取締役社長：岡野原 大輔、以下、PFCC）は、新物質開発・材料探索を高速化する汎用原子レベルシミュレータ Matlantis™ （マトランティス）をクラウドサービスとして、このたび提供を開始... --- ### Matlantisを用いて計算した論文を公開 - Published: 2021-07-06 - Modified: 2025-06-11 - URL: https://matlantis.com/ja/news/new-research-using-matlantis/ - News Category: 論文・事例 --- ### Matlantisの関連論文を公開 - Published: 2021-07-01 - Modified: 2025-06-11 - URL: https://matlantis.com/ja/news/new-research-article/ - News Category: 論文・事例 New research article --- ### 汎用原子レベルシミュレータMatlantisのWebサイトを公開 - Published: 2021-07-01 - Modified: 2022-01-19 - URL: https://matlantis.com/ja/news/lanched-matlantis-website/ - News Category: その他 Lanched Matlantis website --- --- ## Case-study ### 従来2〜3年かかっていた検証を、Matlantis導入により1.5か月に短縮。計算から始まる開発プロセスでスピードと効率を飛躍的に向上 - Published: 2025-05-29 - Modified: 2025-06-27 - URL: https://matlantis.com/ja/case-study/kuraray/ 化学産業がグローバルでの競争力が求められている現在、株式会社クラレは世界トップレベルの技術の優位性を保ちつつ、新たな素材開発に取り組んでいます。「デジタルを経営に取り込み、高い競争力を持って常に進化し、世の中に貢献する」という、クラレグループのDXビジョンのもと、研究開発本部では「幅広い材料開発のスピードアップ」という課題に対し、MatlantisをDX基盤技術として導入し、AIや実験データと組み合わせて課題解決を図っています。研究開発本部長の須郷氏と、2025年1月に本部内に設立されたデジタル... --- ### 従来の「実験ありき」から、Matlantisで計算してから実験する開発プロセスが可能に > AGC株式会社様で材料研究開発を担う３名の研究者に、Matlantis導入の経緯や、各部署での使い方などについてお話を伺いました。 - Published: 2024-04-25 - Modified: 2025-07-07 - URL: https://matlantis.com/ja/case-study/agc/ Q. どのような研究開発に取り組んでいるのか教えてください。 加藤　無機材料部に所属し、実験研究者としてガラス材料の開発に携わっています。さまざまな製品に用いられるガラスについて、求められる機能を達成するために必要な組成改良の提案や、新規組成の探索を行っています。 清　機能部材部のコーティングチームに実験研究者として所属しています。多様な製品に機能性の膜をコーティングすることで、付加価値をより高める検討を行っています。材料的な探索だけでなく、量産に乗せていくためのプロセス検討も担っています。 吉... --- ### 商品開発期間の短縮に取り組む花王が、開発のスピードアップに貢献するMatlantisを使いこなし、計算化学で実験の先回りを実現 > 花王では、計算によって理想とする触媒の探索を行うことで、開発期間を短縮する構想を立てました。そこにMatlantisを組み込むことで、触媒開発期間の短縮に成功しました。この取り組みについて、今後の展望も含めて研究開発部門　解析科学研究所の4名にお話をお聞きしました。 - Published: 2023-10-03 - Modified: 2025-06-19 - URL: https://matlantis.com/ja/case-study/kao-usecase-of-matlantis/ あらゆるプロダクトにまつわる変化が激しい昨今、開発のスピードアップが求められています。花王株式会社では、マテリアルズインフォマティクスなどを活用した商品開発期間の短縮などに取り組んでいますが、その中でも触媒は特に開発期間の短縮が求められる分野のひとつです。触媒はグリーンケミストリー12か条にも言及されているように、ESGには重要な技術です。しかし、その候補の多さから従来の開発法では、どうしても開発期間が長くなるという課題があったため、花王ではまず計算によって理想とする触媒の探索を行うことで開発期... --- ### 年間約1,000万構造の計算が可能なMatlantisを活かし、自分たちのデータベース作成と新たな探索アプローチが可能に > ユーザ様の声を聞いてみました！【他社Matlantisを比較したときの違い】Matlantisは自由度が高く、計算担当者の要望に対して、ライブラリなどを自由に足して対応することができます。【作業効率の変化】3カ月程度要する作業が、Matlantisを活用した新たな方法では、わずか1週間程度に時間短縮されました。 - Published: 2023-01-19 - Modified: 2025-06-27 - URL: https://matlantis.com/ja/case-study/toyota-usecases/ https://youtu. be/vaIWwDZKF4s Q. どのような研究開発に取り組んでいるのか教えてください。 弊社では主に車にのせる材料、具体的には電池、半導体、触媒、車の車両本体に使う有機材などを扱っていて、それらに対する研究開発を行っています。我々にとって、材料の研究開発は非常に重要です。例えば、自動車が加速する、燃費が良くなるといったことは、そこの材料がキーポイントになってきます。そのため、材料開発にブレイクスルーを起こし続けることが、良い製品に繋がると考えています。 Q. M... --- ### 高速な汎用原子レベルシミュレータが触媒開発に変革をもたらす高速な汎用原子レベルシミュレータが触媒開発に変革をもたらす - Published: 2022-01-21 - Modified: 2025-06-13 - URL: https://matlantis.com/ja/case-study/case1/ https://www. youtube. com/watch? v=Cpn6O71a6HM 計算化学専門家 矢山様の声 従来の分子シミュレーションは計算時間が課題でした。Matlantisは計算速度が圧倒的に早く、実験者にも結果をすぐにフィードバックできます。例えば、従来では約20年かかる計算を1週間で終えることができました。さらに、色々な元素を即座に試せるので、実験者も結果に驚いています。 触媒開発者 杉浦様の声 新たな目的の触媒を開発する時は何十種類もの金属と担体を組み合わせて調製・評価す... --- --- ## Partner ### AkzoNobel - Published: 2022-08-24 - Modified: 2025-06-19 - URL: https://matlantis.com/ja/partner/akzonobel/ --- ### AGC - Published: 2022-08-23 - Modified: 2025-06-06 - URL: https://matlantis.com/ja/partner/agc20230222/ （20230222） --- ### atomis - Published: 2022-08-21 - Modified: 2025-06-06 - URL: https://matlantis.com/ja/partner/atomis/ --- ### 北海道大学 - Published: 2022-08-19 - Modified: 2025-06-06 - URL: https://matlantis.com/ja/partner/hokkaido-univ/ （20230126） --- ### HYUNDAI - Published: 2022-08-18 - Modified: 2025-06-06 - URL: https://matlantis.com/ja/partner/hyundai/ --- ### 名古屋工業大学 - Published: 2022-08-13 - Modified: 2025-06-06 - URL: https://matlantis.com/ja/partner/%e5%90%8d%e5%8f%a4%e5%b1%8b%e5%b7%a5%e6%a5%ad%e5%a4%a7%e5%ad%a6%ef%bc%8820220701%ef%bc%89/ （20220701） --- ### Panasonic - Published: 2022-08-11 - Modified: 2025-06-06 - URL: https://matlantis.com/ja/partner/panasonic%ef%bc%8820220701%ef%bc%89/ （20220701） --- ### Resonac - Published: 2022-08-10 - Modified: 2025-06-06 - URL: https://matlantis.com/ja/partner/resonac/ --- ### 東京科学大学 - Published: 2022-08-09 - Modified: 2025-06-06 - URL: https://matlantis.com/ja/partner/%e6%9d%b1%e4%ba%ac%e5%b7%a5%e6%a5%ad%e5%a4%a7%e5%ad%a6%ef%bc%8820220701%ef%bc%89/ （20220701） --- ### SCREENホールディングス - Published: 2022-08-07 - Modified: 2025-06-06 - URL: https://matlantis.com/ja/partner/screen%e3%83%9b%e3%83%bc%e3%83%ab%e3%83%87%e3%82%a3%e3%83%b3%e3%82%b0%e3%82%b9/ --- ### トヨタバッテリー株式会社 - Published: 2022-08-04 - Modified: 2025-06-06 - URL: https://matlantis.com/ja/partner/toyotabattery/ --- ### 早稲田大学 - Published: 2022-08-03 - Modified: 2025-06-06 - URL: https://matlantis.com/ja/partner/%e6%97%a9%e7%a8%b2%e7%94%b0%e5%a4%a7%e5%ad%a6%ef%bc%8820220701%ef%bc%89/ （20220701） --- ### ENEOS - Published: 2022-08-02 - Modified: 2025-06-06 - URL: https://matlantis.com/ja/partner/eneos%ef%bc%8820220701%ef%bc%89/ （20220701） --- ### Preferred Networks - Published: 2022-08-01 - Modified: 2025-06-27 - URL: https://matlantis.com/ja/partner/pfn%ef%bc%8820220701%ef%bc%89/ （20220701） --- --- ## Calculation ### LightPFPを用いたSiO₂ドライエッチングシミュレーション > HFガスを用いたSiO2のドライエッチングを再現可能なLightPFPモデルを、アクティブラーニングを用いて作成しました。LightPFPの反応経路解析の結果はDFTレベルの精度を示しており、さらに、大規模なドライエッチングプロセスのシミュレーションでは、2nm のエッチング孔を形成する様子を再現しました。 - Published: 2025-06-19 - Modified: 2025-07-07 - URL: https://matlantis.com/ja/calculation/sio2-dry-etching-simulation-using-lightpfp/ - Calculation Category: 半導体 テーマ概要 半導体製造プロセスにおいて、シリコン酸化膜（以降SiO2とします、 シリカ、シリコンダイオキサイドとも呼ばれます）のエッチングは微細加工の基盤技術として重要な技術です。近年、集積回路の高度化に伴い、より精密なパターニングを実現するためにドライエッチングが不可欠となり、活発に研究開発が進められています。ドライエッチングは、プラズマなどの活性種を利用することで高いアスペクト比と選択性を両立させ、反応生成物を気体として除去することでエッチング面を清浄に保ちます。特に、フッ化水素（HF）など... --- ### ALD前駆体とSi基板との表面反応機構解析 - Published: 2025-03-24 - Modified: 2025-06-24 - URL: https://matlantis.com/ja/calculation/analysis-of-urface-reaction-mechanism-between-ald-precursor-and-substrate/ - Calculation Category: ALD, 半導体 テーマ概要 原子層堆積法（Atomic Layer Deposition: ALD）は、半導体製造における成膜プロセスとして重要な技術の一つであり、成膜したい金属を含む、揮発性の有機金属化合物が反応剤（前駆体）として用いられます。対象となる基板と金属については、用途に応じて様々な組み合わせが報告されていますが、多くの場合、基板表面上で起こっている反応の詳細は自明ではありません。今後のALD技術の応用・展開に際して、合理的な前駆体設計を実現するためには、分子レベルでの表面反応機構の理解が非常に重要... --- ### アンモニア合成触媒開発のための触媒スクリーニング - Published: 2024-11-13 - Modified: 2025-07-07 - URL: https://matlantis.com/ja/calculation/ammonia-synthesis-catalyst-screening/ - Calculation Category: Catalysts 計算条件 参考文献 事例提供者プロフィール ＥＮＥＯＳ株式会社 --- ### NEB法を用いたMOFのCO<sub>2</sub>吸着ダイナミクスの解析 - Published: 2024-07-11 - Modified: 2025-06-24 - URL: https://matlantis.com/ja/calculation/analysis-of-co2-adsorption-dynamics-of-mof-using-neb-method/ - Calculation Category: Adsorbent, MOF 計算結果と展望 MOF②におけるCO2吸着の計算結果は、右に示した図のようになりました。CO2が通過する瞬間のみMOFの骨格構造に微細な変化が生じ、CO2が移動できる通路が現れます。CO2が通り過ぎると通路が消失することでCO2が細孔内に閉じ込められます。CO2が通過するときには一時的にエネルギー不安定な状態になり、このことはCO2の吸着に活性化障壁が存在することを示唆しています。 MOF①のCO2とN2の吸着や、MOF②のN2の吸着に対して同様の計算を行うと、活性化障壁はMOF②のCO2吸着よ... --- ### Hildebrand溶解度パラメータの算出 - Published: 2024-05-10 - Modified: 2025-06-24 - URL: https://matlantis.com/ja/calculation/calculation-of-hildebrand-solubility-parameters/ - Calculation Category: Hildebrand溶解度パラメータ, SP値 参考文献 事例提供者プロフィール 株式会社クロスアビリティ --- ### 金属-樹脂複合材料における応力-ひずみ曲線の計算 - Published: 2024-05-10 - Modified: 2024-05-15 - URL: https://matlantis.com/ja/calculation/stress-strain-curve-of-metal-polymer-interface/ - Calculation Category: Polymer, 接着材料, 機械特性, 界面 --- ### GRRM20 with Matlantis 適用事例 - Published: 2024-05-09 - Modified: 2025-03-12 - URL: https://matlantis.com/ja/calculation/grrm20-with-matlantis-case-study/ - Calculation Category: Catalysts, 反応経路探検 概要 GRRM20 with Matlantis の 共同開発においてＥＮＥＯＳ株式会社から提供された適用事例を紹介します。GRRM20 with Matlantis の計算速度の高速化や大規模系への応用可能性を示すため、周期境界系での反応経路探索として、白金触媒上での 1) 一酸化炭素の酸化反応、2) メチルシクロヘキサン（MCH）の脱水素反応の反応経路探索を実行しました。1) ではDFTを用いた従来のGRRM計算による先行研究と同等の反応経路探索結果を得ることができました。2) では ＥＮＥ... --- ### 弾性定数計算による分子結晶のスクリーニング - Published: 2024-04-25 - Modified: 2025-06-24 - URL: https://matlantis.com/ja/calculation/elastic-constant-calculation/ - Calculation Category: スクリーニング, 有機材料, 有機結晶, 機械特性 計算結果と展望 ヤング率の計算値は実験におけるおおよその傾向を再現した。4つの材料(pABA, pNBA, STZ, and FEB)について実験における結晶多形の傾向を再現した。一方、他の材料については多形の違いを表現できない(FAM、CCM)、もしくは、実験と逆の傾向 (FIA, FEL)を示した。ただし、ナノインデンテーションの実験についても、真の値に対して測定条件に依存した誤差が含まれる。構造とヤング率の関係に着目すると、分子性結晶の弾性特性は分子間の水素結合に依存することが知られている... --- ### エポキシ分子の熱分解シミュレーション - Published: 2024-04-24 - Modified: 2025-06-24 - URL: https://matlantis.com/ja/calculation/thermal-decomposition-of-epoxy-molecules/ - Calculation Category: 有機材料 テーマ概要 エポキシ樹脂の熱分解反応は、プラスチックリサイクルのプロセス設計において重要です。通常、ポリマー分子の熱分解は高温で進行し、様々な小分子が生成されます。 このような反応過程を扱う方法として、反応力場(ReaxFF)を用いた古典分子動力学(MD)シミュレーションが広く用いられています。これにより、分解反応を詳細に解析することが可能です。 一方、ReaxFFは力場の作成が難しいという課題があります。そこで、学習済みの汎用ポテンシャルであるPFPを用いて同様の計算を行い、結果の検証を行いま... --- ### 三元系相図の計算予測 > この記事では、PFPの結晶構造におけるエネルギーの精度を評価するため、PFPとDFTのそれぞれで相図(0 Kで組成比に注目したもの)を描き、比較を確認することができます。■ 株式会社Preferred Computational Chemistry (PFCC) ■ 代表取締役社長　岡野原 大輔 - Published: 2024-03-26 - Modified: 2025-06-25 - URL: https://matlantis.com/ja/calculation/ternary_phase_diagram/ - Calculation Category: 無機材料 テーマ概要 結晶構造として考えられる候補は無数に存在する一方、それらの中で現実世界に存在可能なものはエネルギー的に安定なものに限られる。そのため、新材料探索においては多様な結晶構造間のエネルギーの序列を精度良く再現することが求められる。従来は電子状態計算が使われてきたが、計算コストに律速され大規模なスクリーニングのような用途での活用は困難であった。この事例ではPFPの結晶構造におけるエネルギーの精度を評価するため、PFPとDFTのそれぞれで相図(0 Kで組成比に注目したもの)を描き、比較を行った... --- ### 層状材料CaSi<sub>2</sub>F<sub>x</sub> (0<x <1.5)の相変態 > この記事では、層状材料CaSi2Fxを用いた計算モデル、計算方法や計算結果について詳細に記載しています。 - Published: 2024-03-26 - Modified: 2024-05-07 - URL: https://matlantis.com/ja/calculation/casi2fx/ - Calculation Category: 二次元材料 参考文献 --- ### 高分子材料の密度計算 > ポリマー材料には様々な用途があるが､例えば薄型レンズ等の光学デバイスでも実用化されている｡しかし分子間相互作用やパッキング状態等も考慮しようとすると､計算コストが大きく上昇する課題があった｡そこで PFP を用いて高分子の密度計算を行い、屈折率を予測する手法を検討した。 - Published: 2023-06-16 - Modified: 2025-06-25 - URL: https://matlantis.com/ja/calculation/density-of-polymeric-materials/ - Calculation Category: Density, Polymer 参考文献 事例提供者プロフィール 東京科学大学(Institute of Science Tokyo) --- ### ZnDTP潤滑油添加剤の表面反応ダイナミクス > 兵庫県立大学・鷲津研究室／化学反応を観察可能かつ各種元素の組合せに対応するMatlantisを用いて、ZnDTPの化学反応ダイナミクスを計算しました。 - Published: 2023-03-16 - Modified: 2025-06-24 - URL: https://matlantis.com/ja/calculation/university-of-hyogo-washizu-lab-1/ - Calculation Category: Lubricating oil, Steel 参考文献 事例提供者プロフィール 兵庫県立大学　鷲津研究室 --- ### 銅-インジウム金属間化合物の反応温度下における表面組成解析 > 早稲田大学・関根研究室／Cu-In金属間化合物の反応温度での表面状態を明らかにするために、nmオーダーのクラスターモデルに対してMatlantisを用いて分子動力学(MD)計算を行いました。 - Published: 2023-03-09 - Modified: 2025-06-24 - URL: https://matlantis.com/ja/calculation/waseda-sekinelab-case-study/ - Calculation Category: Catalysts 参考文献 事例提供者プロフィール 早稲田大学　関根研究室 --- ### シリコン酸化膜表面を模した系でのTMAの反応解析 > 東京エレクトロン株式会社／Matlantisを用いた計算事例。 - Published: 2022-05-09 - Modified: 2025-06-24 - URL: https://matlantis.com/ja/calculation/silicon-tma-tel/ - Calculation Category: TMA-OSA 参考文献 事例提供者プロフィール 東京エレクトロン株式会社 --- ### マグネシウムイオン導電性酸化物の分子動力学計算 > 名古屋工業大学　中山研究室／高速かつ高精度なMatlantisを使って、比較的大きな構造モデルを用い、マグネシウムイオンの伝導性を評価しました。 - Published: 2022-03-22 - Modified: 2025-06-24 - URL: https://matlantis.com/ja/calculation/molecular-dynamics-calculations-of-magnesium-ion-conducting-oxides/ - Calculation Category: Battery 参考文献 事例提供者プロフィール 名古屋工業大学　中山研究室 --- ### ガーネット型酸化物材料のリチウムイオン導電性評価 - Published: 2022-03-22 - Modified: 2025-06-24 - URL: https://matlantis.com/ja/calculation/evaluation-of-lithium-ion-conductivity-of-garnet-type-oxide-materials/ - Calculation Category: Battery 参考文献 事例提供者プロフィール 名古屋工業大学　中山研究室 --- ### コバルト触媒におけるCO解離反応の活性化エネルギー - Published: 2022-01-21 - Modified: 2025-06-24 - URL: https://matlantis.com/ja/calculation/calculation-of-the-activation-barrier-for-co-dissociation-on-cobalt-fischer-tropsch-catalysts/ - Calculation Category: Catalysts 参考文献 --- ### MOF-74NiにおけるH<sub>2</sub>O分子の吸着と拡散挙動 - Published: 2022-01-21 - Modified: 2024-09-12 - URL: https://matlantis.com/ja/calculation/adsorption-and-dynamics-of-h2o-molecules-in-mof-74ni/ - Calculation Category: Adsorbent 参考文献 --- ### 逆非平衡分子動力学シミュレーションによる液体粘度の予測 - Published: 2022-01-21 - Modified: 2022-01-21 - URL: https://matlantis.com/ja/calculation/prediction-of-fluid-viscosity-of-alkanes-by-reverse-non-equilibrium-molecular-dynamics-simulation/ - Calculation Category: Lubricating oil 参考文献 --- ### 硫化物固体電解質中のLi拡散 - Published: 2022-01-21 - Modified: 2022-05-18 - URL: https://matlantis.com/ja/calculation/li-diffusion-in-li10gep2s12-sulfide-solid-electrolyte/ - Calculation Category: Battery References --- --- ## Research ### Crystal structure prediction of organic molecules by machine learning-based lattice sampling and structure relaxation - Published: 2025-06-05 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/publications/crystal-structure-prediction-of-organic-molecules-by-machine-learning-based-lattice-sampling-and-structure-relaxation/ - Research Category: Matlantisを用いた論文 --- ### Predicting CO Adsorption on Multi-elemental Alloy through Machine Learning Analysis of Ternary Components - Published: 2025-05-16 - Modified: 2025-06-22 - URL: https://matlantis.com/ja/publications/predicting-co-adsorption-on-multi-elemental-alloy-through-machine-learning-analysis-of-ternary-components/ - Research Category: Matlantisを用いた論文 --- ### Universal Neural Network Potential Study of the Pt/CO Heterogeneous Catalytic System - Published: 2025-05-16 - Modified: 2025-06-22 - URL: https://matlantis.com/ja/publications/universal-neural-network-potential-study-of-the-pt-co-heterogeneous-catalytic-system/ - Research Category: Matlantisを用いた論文 --- ### Surface Steric Effect in Heterogeneous Catalysis as the Origin of the High Activity Induced by Strong Metal–Support Interactions - Published: 2025-04-24 - Modified: 2025-06-22 - URL: https://matlantis.com/ja/publications/surface-steric-effect-in-heterogeneous-catalysis-as-the-origin-of-the-high-activity-induced-by-strong-metal-support-interactions/ - Research Category: Matlantisを用いた論文 --- ### Anion Intercalation and Selectivity in NiFe LDH: Insights from Neural Network-Enhanced Molecular Dynamics - Published: 2025-04-24 - Modified: 2025-06-22 - URL: https://matlantis.com/ja/publications/anion-intercalation-and-selectivity-in-nife-ldh-insights-from-neural-network-enhanced-molecular-dynamics/ - Research Category: Matlantisを用いた論文 --- ### Long Time CO<sub>2</sub> Storage Under Ambient Conditions in Isolated Voids of a Porous Coordination Network Facilitated by the “Magic Door” Mechanism - Published: 2025-04-02 - Modified: 2025-06-03 - URL: https://matlantis.com/ja/publications/long-time-co2-storage-under-ambient-conditions-in-isolated-voids-of-a-porous-coordination-network-facilitated-by-the-magic-door-mechanism/ - Research Category: Matlantisを用いた論文 --- ### Oxidative Dehydrogenation of Ethane Combined with CO₂ Splitting via Chemical Looping on In₂O₃ Modified with Ni–Cu Alloy - Published: 2025-04-02 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/oxidative-dehydrogenation-of-ethane-combined-with-co%e2%82%82-splitting-via-chemical-looping-on-in2o3-modified-with-nicu-alloy/ - Research Category: Matlantisを用いた論文 --- ### Molecular Dynamics Simulation of Polymer Electrolyte Membrane for Understanding Structure and Proton Conductivity at Various Hydration Levels Using Neural Network Potential - Published: 2025-04-02 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/molecular-dynamics-simulation-of-polymer-electrolyte-membrane-for-understanding-structure-and-proton-conductivity-at-various-hydration-levels-using-neural-network-potential/ - Research Category: Matlantisを用いた論文 --- ### Comparison of Computational Methods for Simulating Depolymerization Reaction - Published: 2025-03-24 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/comparison-of-computational-methods-for-simulating-depolymerization-reaction/ - Research Category: Matlantisを用いた論文 --- ### A practical guide to machine learning interatomic potentials – Status and future - Published: 2025-03-24 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/a-practical-guide-to-machine-learning-interatomic-potentials-status-and-future/ - Research Category: PFPに関する論文 --- ### Defect-Driven Evolution of Oxo-Coordinated Cobalt Active Sites with Rapid Structural Transformation for Efficient Water Oxidation - Published: 2025-03-17 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/defect-driven-evolution-of-oxo-coordinated-cobalt-active-sites-with-rapid-structural-transformation-for-efficient-water-oxidation/ - Research Category: Matlantisを用いた論文 --- ### Tunable Ion Energy Barrier Modulation through Aliovalent Halide Doping for Reliable and Dynamic Memristive Neuromorphic Systems - Published: 2025-03-17 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/tunable-ion-energy-barrier-modulation-through-aliovalent-halide-doping-for-reliable-and-dynamic-memristive-neuromorphic-systems/ - Research Category: Matlantisを用いた論文 --- ### Constructing Reversible Li Deposition Interfaces by Tailoring Lithiophilic Functionalities of Heteroatom-Doped Graphene Interlayer for Highly Stable Li Metal Anodes - Published: 2025-03-17 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/constructing-reversible-li-deposition-interfaces-by-tailoring-lithiophilic-functionalities-of-heteroatom-doped-graphene-interlayer-for-highly-stable-li-metal-anodes/ - Research Category: Matlantisを用いた論文 --- ### Sustained Area-Selectivity in Atomic Layer Deposition of Ir Films: Utilization of Dual Effects of O<sub>3</sub> in Deposition and Etching - Published: 2025-03-17 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/sustained-area-selectivity-in-atomic-layer-deposition-of-ir-films-utilization-of-dual-effects-of-o3-in-deposition-and-etching/ - Research Category: Matlantisを用いた論文 --- ### Atom-by-atom design of Cu/ZrO<sub>x</sub> clusters on MgO for CO<sub>2</sub> hydrogenation using liquid-phase atomic layer deposition - Published: 2025-03-17 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/atom-by-atom-design-of-cu-zrox-clusters-on-mgo-for-co2-hydrogenation-using-liquid-phase-atomic-layer-deposition/ - Research Category: Matlantisを用いた論文 --- ### Facile Synthesis of Nanoporous Mg Crystalline Structure by Organic Solvent-Based Reduction for Solid-State Hydrogen Storage - Published: 2025-03-17 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/facile-synthesis-of-nanoporous-mg-crystalline-structure-by-organic-solvent-based-reduction-for-solid-state-hydrogen-storage/ - Research Category: Matlantisを用いた論文 --- ### Interconnected Lamellar 3D Semiconductive PCP for Rechargeable Aqueous Zinc Battery Cathodes - Published: 2025-02-20 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/interconnected-lamellar-3d-semiconductive-pcp-for-rechargeable-aqueous-zinc-battery-cathodes/ - Research Category: Matlantisを用いた論文 --- ### Direct derivation of anisotropic atomic displacement parameters from molecular dynamics simulations demonstrated in thermoelectric materials - Published: 2025-02-20 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/direct-derivation-of-anisotropic-atomic-displacement-parameters-from-molecular-dynamics-simulations-demonstrated-in-thermoelectric-materials/ - Research Category: Matlantisを用いた論文 --- ### Structural Stabilization and Superior Electrochemical Performance of Yttrium-Doped O₃-NaFe₀.₄Ni₀.₃Mn₀.₃O₂ Cathodes for Sodium-Ion Batteries - Published: 2025-01-24 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/structural-stabilization-and-superior-electrochemical-performance-of-yttrium-doped-o%e2%82%83-nafe%e2%82%80-%e2%82%84ni%e2%82%80-%e2%82%83mn%e2%82%80-%e2%82%83o%e2%82%82-cathodes-for-sodium-ion-batter/ - Research Category: Matlantisを用いた論文 --- ### Neural Network Potential Molecular Dynamics Simulations of (La,Ce,Pr,Nd)<sub>0.95</sub>(Mg,Zn,Pb,Cd,Ca,Sr,Ba)<sub>0.05</sub>F<sub>2.95</sub> - Published: 2024-12-06 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/neural-network-potential-molecular-dynamics-simulations-of-laceprndsub0-95-submgznpbcdcasrba0-05-f2-95/ - Research Category: Matlantisを用いた論文 --- ### Molecular dynamics study of the effect of composition on elastic properties of silicon oxynitride films - Published: 2024-12-06 - Modified: 2024-12-06 - URL: https://matlantis.com/ja/publications/molecular-dynamics-study-of-the-effect-of-composition-on-elastic-properties-of-silicon-oxynitride-films/ - Research Category: Matlantisを用いた論文 --- ### Molecular Dynamics of Catalyst-Free Edge Elongation of Boron Nitride Nanotubes Coaxially Grown on Single-Walled Carbon Nanotubes - Published: 2024-11-11 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/molecular-dynamics-of-catalyst-free-edge-elongation-of-boron-nitride-nanotubes-coaxially-grown-on-single-walled-carbon-nanotubes/ - Research Category: Matlantisを用いた論文 --- ### Solid-liquid phase boundary of oxide solid solutions using neural network potentials - Published: 2024-10-31 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/solid-liquid-phase-boundary-of-oxide-solid-solutions-using-neural-network-potentials/ - Research Category: Matlantisを用いた論文 --- ### Theoretical Catalyst Screening of Multielement Alloy Catalysts for Ammonia Synthesis Using Machine Learning Potential and Generative Artificial Intelligence - Published: 2024-10-31 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/theoretical-catalyst-screening-of-multielement-alloy-catalysts-for-ammonia-synthesis-using-machine-learning-potential-and-generative-artificial-intelligence/ - Research Category: Matlantisを用いた論文 --- ### Effects of Alkyl Side Chain Length on the Structural Organization and Proton Conductivity of Sulfonated Polyimide Thin Films - Published: 2024-10-31 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/effects-of-alkyl-side-chain-length-on-the-structural-organization-and-proton-conductivity-of-sulfonated-polyimide-thin-films/ - Research Category: Matlantisを用いた論文 --- ### Rise of machine learning potentials in heterogeneous catalysis: Developments, applications, and prospects - Published: 2024-10-21 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/rise-of-machine-learning-potentials-in-heterogeneous-catalysis-developments-applications-and-prospects/ - Research Category: Matlantisを用いた論文 --- ### Intelligent Stress-Adaptive Binder Enabled by Shear-Thickening Property for Silicon Electrodes of Lithium-Ion Batteries - Published: 2024-10-21 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/intelligent-stress-adaptive-binder-enabled-by-shear-thickening-property-for-silicon-electrodes-of-lithium-ion-batteries/ - Research Category: Matlantisを用いた論文 --- ### Exploring Electrolyte Adsorption on the Different Types of Layered Cathode Surfaces in Lithium-Ion Batteries via a Universal Neural Network Potential Method - Published: 2024-10-11 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/exploring-electrolyte-adsorption-on-the-different-types-of-layered-cathode-surfaces-in-lithium-ion-batteries-via-a-universal-neural-network-potential-method/ - Research Category: Matlantisを用いた論文 --- ### Universal Neural Network Potential-Driven Molecular Dynamics Study of CO<sub>2</sub>/O<sub>2</sub> Evolution at the Ethylene Carbonate/Charged–Electrode Interface - Published: 2024-10-11 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/universal-neural-network-potential-driven-molecular-dynamics-study-of-co2-o2-evolution-at-the-ethylene-carbonate-chargedelectrode-interface/ - Research Category: Matlantisを用いた論文 --- ### Experimental study on Na⁺ conductivity in NaAlBr<sub>4</sub> and atomic-scale investigation of Na<sup>+</sup> conduction - Published: 2024-10-11 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/experimental-study-on-na-conductivity-in-naalbr4-and-atomic-scale-investigation-of-na-conduction/ - Research Category: Matlantisを用いた論文 --- ### Stress-Induced Martensitic Transformation in Na<sub>3</sub>YCl<sub>6</sub> - Published: 2024-09-25 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/stress-induced-martensitic-transformation-in-na3ycl6/ - Research Category: Matlantisを用いた論文 --- ### Effect of very slow O diffusion at high temperature on very fast H diffusion in the hydride ion conductor LaH<sub>2.75</sub>O<sub>0.125</sub> - Published: 2024-09-25 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/effect-of-very-slow-o-diffusion-at-high-temperature-on-very-fast-h-diffusion-in-the-hydride-ion-conductor-lah2-75o0-125/ - Research Category: Matlantisを用いた論文 --- ### Adsorption of Phosphorus-Type Anti-Wear Agents for Refrigerator Nonpolar-Oil Additives - Published: 2024-09-25 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/adsorption-of-phosphorus-type-anti-wear-agents-for-refrigerator-nonpolar-oil-additives/ - Research Category: Matlantisを用いた論文 --- ### In situ ambient pressure x-ray photoelectron spectroscopy study on O<sub>2</sub>/H<sub>2</sub>O-assisted Na–CO<sub>2</sub> batteries - Published: 2024-09-10 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/in-situ-ambient-pressure-x-ray-photoelectron-spectroscopy-study-on-o2-h2-o-assisted-naco2-batteries/ - Research Category: Matlantisを用いた論文 --- ### Hydrogen production by NH<sub>3 </sub>decomposition at low temperatures assisted by surface protonics - Published: 2024-09-10 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/hydrogen-production-by-nh3-decomposition-at-low-temperatures-assisted-by-surface-protonics/ - Research Category: Matlantisを用いた論文 --- ### Mechanistic Study on NH<sub>3 </sub>Decomposition over Cu-Exchanged CHA Zeolites Using Automated Reaction Route Mapping Combined with Neural Network Potential and Density Functional Theory Calculations - Published: 2024-09-10 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/mechanistic-study-on-nh3-decomposition-over-cu-exchanged-cha-zeolites-using-automated-reaction-route-mapping-combined-with-neural-network-potential-and-density-functional-theory-calculations/ - Research Category: Matlantisを用いた論文 --- ### A Practical and Sustainable Ni/Co-Free High-Energy Electrode Material: Nanostructured LiMnO<sub>2</sub> - Published: 2024-08-28 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/a-practical-and-sustainable-ni-co-free-high-energy-electrode-material-nanostructured-limno2/ - Research Category: Matlantisを用いた論文 --- ### Molecular dynamics of liquid–electrode interface by integrating Coulomb interaction into universal neural network potential - Published: 2024-08-28 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/molecular-dynamics-of-liquid-electrode-interface-by-integrating-coulomb-interaction-into-universal-neural-network-potential/ - Research Category: Matlantisを用いた論文 --- ### Machine Learning in Catalysis: Analysis and Prediction of CO Adsorption on Multi-elemental Nanoparticle using Metal Coordination-based Regression Model - Published: 2024-08-28 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/machine-learning-in-catalysis-analysis-and-prediction-of-co-adsorption-on-multi-elemental-nanoparticle-using-metal-coordination-based-regression-model/ - Research Category: Matlantisを用いた論文 --- ### Universal-neural-network-potential molecular dynamics for lithium metal and garnet-type solid electrolyte interface - Published: 2024-08-28 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/universal-neural-network-potential-molecular-dynamics-for-lithium-metal-and-garnet-type-solid-electrolyte-interface/ - Research Category: Matlantisを用いた論文 --- ### Exploring Ti active sites in Ziegler-Natta catalysts through realistic-scale computer simulations with universal neural network potential - Published: 2024-08-28 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/exploring-ti-active-sites-in-ziegler-natta-catalysts-through-realistic-scale-computer-simulations-with-universal-neural-network-potential/ - Research Category: Matlantisを用いた論文 --- ### Onset of tetrahedral interstitial formation in GaAsN alloys - Published: 2024-08-19 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/onset-of-tetrahedral-interstitial-formation-in-gaasn-alloys/ - Research Category: Matlantisを用いた論文 --- ### Quantitative analysis of plasma-enhanced chemical vapor deposition mechanisms: Quantum chemical and plasma-fluid dynamics investigation on tetraethoxysilane/O2 plasma - Published: 2024-07-11 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/quantitative-analysis-of-plasma-enhanced-chemical-vapor-deposition-mechanisms-quantum-chemical-and-plasma-fluid-dynamics-investigation-on-tetraethoxysilane-o2-plasma/ - Research Category: Matlantisを用いた論文 --- ### Adsorption of dimethylaluminum isopropoxide (DMAI) on the Al2O3 surface: A machine-learning potential study - Published: 2024-06-21 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/adsorption-of-dimethylaluminum-isopropoxide-dmai-on-the-al2o3-surface-a-machine-learning-potential-study/ - Research Category: Matlantisを用いた論文 --- ### High-throughput investigation of stability and Li diffusion of doped solid electrolytes via neural network potential without configurational knowledge - Published: 2024-05-31 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/high-throughput-investigation-of-stability-and-li-diffusion-of-doped-solid-electrolytes-via-neural-network-potential-without-configurational-knowledge/ - Research Category: Matlantisを用いた論文 --- ### The Role of External Donors in Ziegler−Natta Catalysts through Nudged Elastic Band Simulations on Realistic-Scale Models Employing a Universal Neural Network Potential - Published: 2024-05-08 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/the-role-of-external-donors-in-zieglernatta-catalysts-through-nudged-elastic-band-simulations-on-realistic-scale-models-employing-a-universal-neural-network-potential/ - Research Category: Matlantisを用いた論文 --- ### A New Zinc Salt Chemistry for Aqueous Zinc-Metal Batteries - Published: 2024-03-25 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/metal-batteries/ - Research Category: Matlantisを用いた論文 --- ### Spectroscopic and theoretical analyses of the reaction of SrO in molten chloride and fluoride salts - Published: 2024-03-25 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/spectroscopic-and-theoretical-analyses-of-the-reaction-of-sro-in-molten-chloride-and-fluoride-salts/ - Research Category: Matlantisを用いた論文 --- ### Proton Conduction over the Zeolite with Surface Water Cluster for the Water Electrolysis at Neutral Condition - Published: 2024-02-28 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/proton-conduction-over-the-zeolite-with-surface-water-cluster-for-the-water-electrolysis-at-neutral-condition/ - Research Category: Matlantisを用いた論文 --- ### Exploration of the mechanical properties of carbon-incorporated amorphous silica using a universal neural network potential - Published: 2024-02-28 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/exploration-of-the-mechanical-properties-of-carbon-incorporated-amorphous-silica-using-a-universal-neural-network-potential/ - Research Category: Matlantisを用いた論文 --- ### Exploration of elastic moduli of molecular crystals via database screening by pretrained neural network potential - Published: 2024-01-30 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/exploration-of-elastic-moduli-of-molecular-crystals-via-database-screening/ - Research Category: Matlantisを用いた論文 --- ### Boron coordination and three-membered ring formation in sodium borate glasses: a machine-learning molecular dynamics study - Published: 2024-01-05 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/boron-coordination-and-three-membered-ring-formation-in-sodium-borate-glasses/ - Research Category: Matlantisを用いた論文 --- ### Evolutionary search for superconducting phases in the lanthanum-nitrogen-hydrogen system with universal neural network potential - Published: 2023-12-13 - Modified: 2025-01-23 - URL: https://matlantis.com/ja/publications/evolutionary-search-for-superconducting/ - Research Category: Matlantisを用いた論文 --- ### Increasing the Sodium Metal Electrode Compatibility with the Na3PS4 Solid-State Electrolyte through Heteroatom Substitution - Published: 2023-07-06 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/increasing-the-sodium-metal-electrode-compatibility-with-the-na3ps4-solid-state-electrolyte-through-heteroatom-substitution/ - Research Category: Matlantisを用いた論文 --- ### CO Adsorption on Ternary Nanoalloys by Universal Neural Network Potential - Published: 2023-06-22 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/co-adsorption-on-ternary-nanoalloys-by-universal-neural-network-potential/ - Research Category: Matlantisを用いた論文 --- ### Using GPT-4 in Parameter Selection of Materials Informatics: Improving Predictive Accuracy Amidst Data Scarcity and 'Ugly Duckling' Dilemma - Published: 2023-06-05 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/using-gpt-4-in-parameter-selection-of-materials-informatics-improving-predictive-accuracy-amidst-data-scarcity-and-ugly-duckling-dilemma/ - Research Category: Matlantisを用いた論文 --- ### On the Thermodynamic Stability of Alloys: Combination of Neural Network Potential and Wang-Landau Sampling - Published: 2023-05-23 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/on-the-thermodynamic-stability-of-alloys-combination-ofneural-network-potential-and-wang-landau-sampling/ - Research Category: Matlantisを用いた論文 --- ### Assessing the Reactivity of the Na<sub>3</sub>PS<sub>4</sub> Solid-State Electrolyte with the Sodium Metal Negative Electrode Using Total Trajectory Analysis with Neural-Network Potential Molecular Dynamics - Published: 2023-05-08 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/assessing-the-reactivity-of-the-na3ps4-solid-state-electrolyte-with-the-sodium-metal-negative-electrode-using-total-trajectory-analysis-with-neural-network-potential-molecular-dynamics/ - Research Category: Matlantisを用いた論文 --- ### Quantum Annealing Boosts Prediction of Multimolecular Adsorption on Solid Surfaces Avoiding Combinatorial Explosion - Published: 2023-04-28 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/quantum-annealing-boosts-prediction-of-multimolecular-adsorption-on-solid-surfaces-avoiding-combinatorial-explosion/ - Research Category: Matlantisを用いた論文 --- ### Effect of HFO Refrigerants on Lubrication Characteristics (Part 2) -Adsorption Characteristics of Various Refrigerants on Nascent Iron Surfaces and Molecular Simulation Analysis- - Published: 2023-04-28 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/effect-of-hfo-refrigerants-on-lubrication-characteristics-part-2-adsorption-characteristics-of-various-refrigerants-on-nascent-iron-surfaces-and-molecular-simulation-analysis/ - Research Category: Matlantisを用いた論文 --- ### Effect of HFO Refrigerants on Lubrication Characteristics (Part 1) -Tribological Characteristics under Refrigerant Atmosphere and Adsorption Characteristics on Nascent Metal Surface- - Published: 2023-04-28 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/effect-of-hfo-refrigerants-on-lubrication-characteristics-part-1-tribological-characteristics-under-refrigerant-atmosphere-and-adsorption-characteristics-on-nascent-metal-surface/ - Research Category: Matlantisを用いた論文 --- ### Innovation in Molecular Simulation Technologies for Tribology Using Artificial Intelligence - Published: 2023-04-28 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/innovation-in-molecular-simulation-technologies-for-tribology-using-artificial-intelligence/ - Research Category: Matlantisを用いた論文 --- ### Comparison of Matlantis and VASP bulk formation and surface energies in metal hydrides, carbides, nitrides, oxides, and sulfides - Published: 2023-04-27 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/comparison-of-matlantis-and-vasp-bulk-formation-and-surface-energies-in-metal-hydrides-carbides-nitrides-oxides-and-sulfides/ - Research Category: Matlantisを用いた論文 --- ### Towards universal neural network interatomic potential - Published: 2023-03-02 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/towards-universal-neural-network-interatomic-potential/ - Research Category: PFPに関する論文 --- ### Molecular dynamics of electric-field driven ionic systems using a universal neural-network potential - Published: 2022-12-09 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/molecular-dynamics-of-electric-field-driven-ionic-systems-using-a-universal-neural-network-potential/ - Research Category: Matlantisを用いた論文 --- ### Cyber Catalysis: N<sub>2</sub> Dissociation over Ruthenium Catalyst with Strong Metal-Support Interaction - Published: 2022-09-14 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/cyber-catalysis-n2-dissociation-over-ruthenium-catalyst-with-strong-metal-support-interaction/ - Research Category: Matlantisを用いた論文 --- ### Towards universal neural network potential for material discovery applicable to arbitrary combination of 45 elements - Published: 2022-01-21 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/pfp-universal-neural-network-potential-for-material-discovery/ - Research Category: PFPに関する論文 --- ### Calculations of Real-System Nanoparticles Using Universal Neural Network Potential PFP - Published: 2022-01-21 - Modified: 2025-05-27 - URL: https://matlantis.com/ja/publications/calculations-of-real-system-nanoparticles-using-universal-neural-network-potential-pfp/ - Research Category: Matlantisを用いた論文 --- --- ## Careers ### 人事(中途採用担当) - Published: 2025-01-10 - Modified: 2025-01-10 - URL: https://matlantis.com/ja/careers/mid-career-recruitment-specialist/ --- ### 技術職 - Research Engineer/Customer Success Engineer > PFCCの提供するSaaS、Matlantisのカスタマーサクセスを担う技術職メンバーを募集します。【働き方】日本ー東京（国内リモート勤務可）、フルフレックス制度（コアタイム無し）【休日】土曜日、日曜日、国民の祝日、国民の休日、その他（慶弔、年末年始） - Published: 2024-03-15 - Modified: 2024-08-28 - URL: https://matlantis.com/ja/careers/cs-engineer-2/ --- ### 国内アカウントマネージャー/Account manager (Japan) > PFCCが提供するMatlantisの営業メンバーを募集します。 ■ 応募要件：2年以上のBtoB営業の知識、テクノロジー領域またはソフトウェア・SaaS領域での営業経験 ■ 経験勤務地：日本ー東京（リモート勤務可）■ 働き方；フルフレックス制度（コアタイム無し） - Published: 2024-03-14 - Modified: 2024-09-17 - URL: https://matlantis.com/ja/careers/sales/ --- ### マーケター > PFCCが提供するMatlantisのマーケターを募集します。【働き方】国内リモート勤務可、フルフレックス制度（コアタイム無し）【休日】土曜日、日曜日、国民の祝日、国民の休日、その他（慶弔、年末年始）【福利厚生】ラップトップPC購入補助、定期健康診断実施など - Published: 2024-03-14 - Modified: 2024-12-25 - URL: https://matlantis.com/ja/careers/marketer/ --- ### セールスオペレーション - Published: 2024-03-13 - Modified: 2025-01-09 - URL: https://matlantis.com/ja/careers/sales-operation/ --- ### コーポレートエンジニア - Published: 2024-03-13 - Modified: 2024-04-08 - URL: https://matlantis.com/ja/careers/corporate_engineer/ --- --- ## Technical Documents ### Search - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/pfp-api-client-search/ Error Please activate JavaScript to enable the search functionality. Ctrl+K // Activate the search field on page load let searchInput = document. querySelector("form. bd-search input"); if (searchInput) { searchInput. focus; searchInput. select; cons... --- ### Python Module Index - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/pfp-api-client-py-modindex/ p p pfp_api_client pfp_api_client. exception pfp_api_client. pfp. calculators. ase_calculator pfp_api_client. pfp. estimator pfp_api_client. pfp. utils. messages --- ### PFP v7.0.0の検証 - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/pfp-validation-versions-latest/ - カテゴリー: PFP Validation PFP v7. 0. 0の検証 概要 COD構造によるベンチマーク ベンチマークデータセット 構造最適化 微小変位 追加のサポート元素 従来のサポート元素 エネルギーと力の再現性 有機結晶 錯体結晶 無機結晶 体積と格子定数の再現性 COD構造によるベンチマークのまとめ 液体の密度の再現性 計算条件 密度の比較 相図の再現性によるベンチマーク ベンチマークデータセット 構造最適化計算 相図の再現性 Energy above hull 高密度構造における安定性検証 COD構造 参考文献 概要 PF... --- ### PFPについて - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/pfp-description-versions-latest/ - カテゴリー: About PFP 目次 目次 PFPについて このドキュメントについて アーキテクチャ解説 原子間ポテンシャルとグラフ表現について 相互作用の局所性 GNNで使われる情報と不変性 エネルギー エネルギー曲面の滑らかさ エネルギーの基準点 近距離反発 エネルギー以外の物性値 単位系 周期境界 学習データセット 構造 計算条件 分子系 結晶系(Hubbard補正なし) カットオフ・k点サンプリング Smearing スピン・磁性 収束判定 Charge 擬ポテンシャル VASP Version 結晶系(Hubbard... --- ### Messages - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/pfp-api-client-pfp_api_client-pfp-utils-messages/ class pfp_api_client. pfp. utils. messages. MessageEnum(value)# Bases: IntEnum Enum class which defines the messages used in Estimator. Variables: ExperimentalElementWarning – Experimental element was detected. UnexpectedElementWarning – Unexpected e... --- ### Utilities - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/pfp-api-client-pfp_api_client-pfp-utils/ Utility package. Messages# Utilities for PFP API messages. MessageEnum(value) Enum class which defines the messages used in Estimator. MessageType(value) Enum class which defines the message type. message_info(message) Return the message type and cor... --- ### PFP - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/pfp-api-client-pfp_api_client-pfp/ Module containing main PFP functionalities. Estimator# This module contains the core estimator class for inference using the PFP API. Estimator Core class of PFP. EstimatorCalcMode(value) Enum class which is used to determine calc_mode in Estimator. ... --- ### Estimator - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/pfp-api-client-pfp_api_client-pfp-estimator/ class pfp_api_client. pfp. estimator. Estimator(max_retries: int = 10, model_version: Optional = None, address: str = 'localhost:5000', priority: Optional = None, calc_mode: Optional] = None, method_type: Optional] = None)# Bases: object Core class o... --- ### Calculator interface - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/pfp-api-client-pfp_api_client-pfp-calculators/ class pfp_api_client. pfp. calculators. ase_calculator. ASECalculator(estimator: Estimator)# Bases: Calculator ASECalculator is a derivation of ase. calculators. calculator. Usually this will be used from ase. Atoms object. It can be safe to have mul... --- ### PFP API Client Reference - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/pfp-api-client-pfp_api_client/ PFP Estimator Calculator Utilities Messages Exceptions previous Welcome to PFP API client documentation! next PFP --- ### Exceptions - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/pfp-api-client-pfp_api_client-exception/ Exception classes are provided for PFP-related errors. pfp_api_client. exception. PFCCError# alias of PFPAPIError exception pfp_api_client. exception. PFPAPIError(msg: str, context: PFPAPIErrorContext)# Bases: Exception The exception class raised whe... --- ### client - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/pfp-api-client-modules/ --- ### Welcome to PFP API client documentation! - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/pfp-api-client/ PFP API Client Reference PFP Estimator Calculator Utilities Messages Exceptions Index Module Index next PFP API Client Reference On this page Welcome to PFP API client documentation! Indices and tables --- ### Index - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/pfp-api-client-genindex/ A | C | D | E | F | G | M | N | P | R | S | T | U | W A application_context (pfp_api_client. pfp. estimator. Estimator property) ASECalculator (class in pfp_api_client. pfp. calculators. ase_calculator) atomic_numbers (pfp_api_client. pfp. estimator.... --- ### Search - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-search/ - カテゴリー: Matlantis Guidebook Error Please activate JavaScript to enable the search functionality. Ctrl+K // Activate the search field on page load let searchInput = document. querySelector("form. bd-search input"); if (searchInput) { searchInput. focus; searchInput. select; cons... --- ### v7.0.0 - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-pfp_versions-v7-0-0/ - カテゴリー: Matlantis Guidebook 96元素に対応したデータセットを、改良したアーキテクチャで学習したモデルです。 H から U,Np,Pu,Am,Cm までの96元素に対応可能となります。 当モデルはv6. 0. 0でサポートされていた全ての計算モードに引き続き対応しています。 サポートしている元素# 次の周期表のうち、青で色付けされた元素はこのPFP versionで再現が可能と期待されます。MOLECULEモードでは H, C, N, O, F, P, S, Cl, Brの9元素のみをサポートしています。 計算モード# 利用... --- ### v6.0.0 - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-pfp_versions-v6-0-0/ - カテゴリー: Matlantis Guidebook v5. 0. 0と同一のデータセットを、改良したアーキテクチャで学習したモデルです。 真空中の分子等の疎な環境での再現性の向上が期待されます。 過剰に密度が高い構造や、原子同士が近接した構造でのポテンシャルの安定性の向上が期待されます。 当モデルはv5. 0. 0でサポートされていた全ての計算モードに引き続き対応しています。 サポートしている元素# 次の周期表のうち、青で色付けされた元素はこのPFP versionで再現が可能と期待されます。オレンジで色付けされた元素はExperimentalな... --- ### v5.0.0 - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-pfp_versions-v5-0-0/ - カテゴリー: Matlantis Guidebook v4. 0. 0に比べて、より拡張されたデータセットで学習したモデルです。 部分的に元素を置換した系の再現性が向上することが見込まれます 分子間相互作用の再現性がさらに向上し、分子結晶や液体に関する物性の再現性が向上することが見込まれます。 当モデルはv4. 0. 0でサポートされていた全ての計算モードに引き続き対応しています。 サポートしている元素# 次の周期表のうち、青で色付けされた元素はこのPFP versionで再現が可能と期待されます。オレンジで色付けされた元素はExperimenta... --- ### v4.0.0 - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-pfp_versions-v4-0-0/ - カテゴリー: Matlantis Guidebook v3. 0. 0に比べて、より拡張されたデータセットで学習したモデルです。 分子間相互作用の再現性がさらに向上し、密度などの液体に関する物性の再現性の向上が見込まれます。 バルク結晶構造のエネルギー順序及び密度の再現性が向上し、0Kにおける組成を変えた際の相図の再現性向上が見込まれます。 当モデルは v3. 0. 0 でサポートされていた全ての計算モードに引き続き対応しています。 サポートしている元素# 次の周期表のうち、青で色付けされた元素はこのPFP versionで再現が可能と期待されます... --- ### v3.0.0 - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-pfp_versions-v3-0-0/ - カテゴリー: Matlantis Guidebook v2. 0. 0に比べて、より拡張されたデータセットおよび改良されたニューラルネットワークアーキテクチャで学習したモデルです。特に、分子間相互作用の再現性を向上し、液体の密度や粘度のなどの改善が見込まれます。当モデルは v2. 0. 0 でサポートされていた全ての計算モードに引き続き対応しています。 サポートしている元素# 次の周期表のうち、青で色付けされた元素はこのPFP versionで再現が可能と期待されます。オレンジで色付けされた元素はExperimentalなサポートであり、部分的に再... --- ### v2.0.0 - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-pfp_versions-v2-0-0/ - カテゴリー: Matlantis Guidebook v1. 0. 0/v1. 1. 0に比べて、より拡張されたデータセットで学習したモデルです。Hubbard 補正のない結晶系の計算モード、CRYSTAL_U0 と CRYSTAL_U0_PLUS_D3 をサポートしています。 また、v1. 0. 0/v1. 1. 0に比べて多元素結晶の再現性や原子同士が近接した際の安定性の向上が期待されます。 サポートしている元素# 次の周期表のうち、青で色付けされた元素はこのPFP versionで再現が可能と期待されます。オレンジで色付けされた元素はExpe... --- ### v1.1.0 - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-pfp_versions-v1-1-0/ - カテゴリー: Matlantis Guidebook DFT-D3補正をサポートしたモデルです。CRYSTAL_PLUS_D3 以外の計算モードではv1. 0. 0と同じふるまいになります。 サポートしている元素# 次の周期表のうち、青で色付けされた元素はこのPFP versionで再現が可能と期待されます。オレンジで色付けされた元素はExperimentalなサポートであり、部分的に再現できる可能性があります。MOLECULEモードでは H, C, N, O, F, P, S, Cl, Brの9元素のみをサポートしています。 計算モード# 利用可... --- ### v1.0.0 - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-pfp_versions-v1-0-0/ - カテゴリー: Matlantis Guidebook Matlantisのリリースと同時にサポートを開始したモデルです。 サポートしている元素# 次の周期表のうち、青で色付けされた元素はこのPFP versionで再現が可能と期待されます。オレンジで色付けされた元素はExperimentalなサポートであり、部分的に再現できる可能性があります。MOLECULEモードでは H, C, N, O, F, P, S, Cl, Brの9元素のみをサポートしています。 計算モード# 利用可能な計算モードの一覧とデフォルト計算モード# Version CRYS... --- ### v0.0.0 - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-pfp_versions-v0-0-0/ - カテゴリー: Matlantis Guidebook PFPに関する論文（PFP: Universal Neural Network Potential for Material Discovery）で使用したモデルとなります。 サポートしている元素# 次の周期表のうち、青で色付けされた元素はこのPFP versionで再現が可能と期待されます。MOLECULEモードでは H, C, N, O, F, P, S, Cl, Brの9元素のみをサポートしています。 計算モード# 利用可能な計算モードの一覧とデフォルト計算モード# Version CRY... --- ### PFP Versions - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-pfp_versions/ - カテゴリー: Matlantis Guidebook このページでは、 Matlantis内で利用可能なPFPの各バージョンの仕様(サポート元素、 計算モード)などの情報を確認できます。 Matlantisで提供されているPFPのバージョン# v7. 0. 0 v6. 0. 0 v5. 0. 0 v4. 0. 0 v3. 0. 0 v2. 0. 0 v1. 1. 0 v1. 0. 0 v0. 0. 0 計算モードと各PFPバージョンの対応状況# PFPは3種類のDFT計算条件による学習データを持っています。これに対応して、計算モードと呼ばれる機能を... --- ### Notebook でできること - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-other-notebook-features/ - カテゴリー: Matlantis Guidebook Python 3. 8 の非推奨について# 2019年10月に当初リリースされた Python 3. 8 は、2024年10月7日に EOL を迎えました。 Matlantis が提供する pfp-api-client, matlantis-features といったパッケージについても Python 3. 8 環境についてはサポートを終了します。 サポート終了後は、バグフィックス、セキュリティアップデートを含めて、一切の更新を停止する予定です。 サポート終了後も一定期間は Python 3. ... --- ### Notebook の仕様 - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-notebooks/ - カテゴリー: Matlantis Guidebook このページでは notebook や各ユーザーに割り振られた Workspace の容量などを確認できます。また、PFPの推論のための計算リソースは各テナントに別途割り振られています。 Notebookのスペック# Notebook のスペックは以下となります。 Notebook のスペック一覧表# CPU 2 コア RAM 8 GiB Workspace の容量 100 GiB Notebook 環境は以下の条件のいずれかを満たす際、自動的にシャットダウンされます。 Notebook 環境を6... --- ### PostNEMDViscosityFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-viscosity_nemd/ - カテゴリー: Matlantis Guidebook はじめに# 「粘度」は液体の変形に対する抵抗の強さを表す特徴量です。 粘度は複数の方法で求めることができますが、 PostNEMDViscosityFeature では、 reverse non-equilibrium molecular dynamics (rNEMD) 法を用いて計算を行います。 計算手法# rNEMD法では、 系に人工的な速度勾配を発生させたときの速度プロファイルを測定します。 具体的には、以下の手順を繰り返すことで、系全体での温度を変えることなくシミュレーション領域の中央... --- ### PostEMDViscosityFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-viscosity_emd/ - カテゴリー: Matlantis Guidebook はじめに# 「粘度」は液体の変形に対する抵抗の強さを表す、重要な特徴量です。 PostEMDViscosityFeature では、グリーン-久保公式に従ってMDトラジェクトリから粘度を評価します。 計算手法# グリーン–久保公式によると、粘度は次のように表されます。 (sigma_{alpha beta}) は応力テンソルの非対角成分、 は応力テンソルの自己相関関数です。 matlantis-features では、 PostEMDViscosityFeature によりグリーン-久保公式に基... --- ### PostVibrationGasThermoFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-vibration_thermo/ - カテゴリー: Matlantis Guidebook はじめに# 気体の熱力学特性は、分子の振動数を用いて理想気体近似のもとで見積もることができます。 分子の振動数は VibrationFeature (計算手法) により求めることができます。 VibrationFeature で得られた結果に対し、 PostVibrationGasThermoFeature を用いることで、設定した温度( (T) )および圧力( (P) )下でのエンタルピー( (H) )、エントロピー( (S) )、ギブスの自由エネルギー( (G) )を求めることができます。 ... --- ### VibrationFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-vibration/ - カテゴリー: Matlantis Guidebook はじめに# VibrationFeature では、分子振動の各モードの振動数を計算します。 分子振動とは、分子内部の原子の周期的な運動であり、物質の熱容量、エントロピー、内部エネルギーなどに寄与しています。 実験では赤外吸収分光法やラマン分光法により振動数を測定することができます。 一方、数値計算ではDFPTや有限差分法などから分子振動を求めることができます。 VibrationFeature では有限差分法を採用しています。 計算手法# 分子のポテンシャルエネルギー(V)は、安定構造付近では... --- ### PostNEMDThermalConductivityFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-thermal_conduct/ - カテゴリー: Matlantis Guidebook はじめに# 物質の熱の伝わりやすさを表す基本的な物理量、それが熱伝導率です。 熱伝導率を原子シミュレーションで計算する方法として、実時間でのフォノン計算、グリーン-久保公式、非平衡MDなどの方法があります。 matlantis-features では、 reverse non-equilibrium molecular dynamics (rNEMD) 法を提供しています。 非平衡MDトラジェクトリを生成したのち、 PostNEMDThermalConductivityFeature を用いるこ... --- ### RestScanFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-rest_scan/ - カテゴリー: Matlantis Guidebook はじめに# RestScanFeature はGaussianのscan機能に似た機能で、構造を変化させてトラジェクトリを得るための機能です。単純な分子や物質を逐次的に変化させてより複雑な構造を得たり、反応経路の初期値を得るのに使用することができます。 実際の使用例についてはMatlantis Exampleの RestScanFeature をご参照ください。 ※ 本説明はConfidentialで利用規約の「第8条（秘密保持義務）１項」の対象となります。このドキュメントの内容を外部公開する等... --- ### ReactionStringFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-reaction_string/ - カテゴリー: Matlantis Guidebook はじめに# ReactionStringFeature は反応経路と遷移状態 (TS) を求めるのに使います。実際の使用例についてはMatlantis Examplesの Reaction string method をご参照ください。 計算手法# ReactionStringFeature のアルゴリズムは CI-NEB に近いアルゴリズムですが、TSを高精度かつ自動的に計算するため、String法をベースにいくつかの改善を行いました。 主な利点は以下のようになっています。 CI-NEBと異な... --- ### PostPhononDOSFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-phonon_dos/ - カテゴリー: Matlantis Guidebook はじめに# PostPhononDOSFeature はフォノンの状態密度 (density of states, DOS) を求めるための機能です。 計算手法# 結晶のフォノンは多様な振動モードを持ちます。DOS とは、微小な振動数区間 ((omega) から (omega+domega)) の中にあるフォノンモードの数を表す量です。 波数 (vec q) に対するフォノン振動数の計算方法については PostPhononBandFeature のページをご参照ください。 k点メッシュ# フォノ... --- ### PostPhononBandFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-phonon_band/ - カテゴリー: Matlantis Guidebook はじめに# PostPhononBandFeature では、 ForceConstantFeature で計算された力定数からフォノン分散を求めることができます。 計算手法# ForceConstantFeature ( 計算手法 参照)では、 結晶構造のスーパーセルから力定数を計算する方法を紹介しました。 primitiveセルに (N) 原子を含む結晶では、力定数は (3N times 3N times M) のテンソルになります ( (M) : 力定数の計算に用いられたprimitive... --- ### ForceConstantFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-force_constant/ - カテゴリー: Matlantis Guidebook はじめに# ForceConstantFeature は結晶の力定数を求めるのに用います。 力定数の値から、フォノンの分散や状態密度、いくつかの熱的な特性などを求めることができます。 計算手法# ForceConstantFeature では VibrationFeature と同じく、結晶の力定数を調和近似により計算します。 結晶の周期性を取り入れるため、ユニットセルを3方向に繰り返したしたスーパーセルを作ります。(たとえば (4 times 4 times 4) 倍など) このスーパーセルの... --- ### ElasticTensorFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-elastic_tensor/ - カテゴリー: Matlantis Guidebook はじめに# 弾性係数テンソル(Elastic tensor)は固体において重要な物理量です。 ElasticTensorFeature は、微小ひずみに対する応力を計算し、弾性係数テンソルを求めます。 体積弾性率、ヤング率、ポアソン比などさまざまな力学特性が弾性係数テンソルから計算することができます。 計算手法# 弾性係数テンソルは以下のように計算します。 まず、入力構造の原子位置とセル形状の両方を最適化します。 格子ベクトルにひずみを加えます。 格子形状を固定しながら原子位置のみを緩和し、変形... --- ### PostMDDiffusionFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-matlantis-features-diffusion/ - カテゴリー: Matlantis Guidebook はじめに# 「拡散」とは、ブラウン運動によって引き起こされる原子や分子の変位のことです。 原子や分子の拡散の度合いを表す量として、拡散係数があります。 シミュレーション上では、MDトラジェクトリの平均二乗変位から拡散係数を計算します。 PostMDDiffusionFeature を用いることで、平衡MDのトラジェクトリから自己拡散係数を求めることができます。 計算手法# 平均二乗変位(mean squared displacement, MSD)は以下のように定義されます。 (N) は粒子数を... --- ### はじめに - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-introduction/ - カテゴリー: Matlantis Guidebook Matlantisへようこそ! Matlantisは、汎用的で高速なニューラルネットワークポテンシャル（NNP）であるPFPに基づいた原子シミュレータを提供します。このシミュレータはブラウザのJupyterLab Notebook環境でコードを書くだけで利用することができ、ローカルマシンにソフトウェアをインストールする必要がありません。 Getting started# Matlantisのnotebook環境を起動すると、Launcherページが自動的にロードされます。ここから、新しいnote... --- ### Welcome to Matlantis-guidebook’s documentation! - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook/ - カテゴリー: Matlantis Guidebook はじめに Getting started Matlantisパッケージの全体構成 Documents and references pfp-api-clientとは pfp-api-clientのセットアップ PFPを使ってみる PFPのバージョンについて PFVM技術について 入力サイズ上限について 学習データのエネルギー補正値について トークン制および優先度機能について pfp-api-client のロギングについて matlantis-featuresとは はじめに Features A... --- ### Index - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-genindex/ - カテゴリー: Matlantis Guidebook --- ### エラーの一覧 - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-errors/ - カテゴリー: Matlantis Guidebook このページでは pfp-api と matlantis-features のエラーの内容に関する説明を確認できます。 pfp-api# エラーの一覧# 例外名 発生原因 対処方法 PFPAPIError pfp-api のサーバー側でエラーが発生しました。 以下の PFPAPIError の詳細 を参照してください。 RetriesExceeded 再実行数が Estimator で指定された max_retries を超えています。 サーバーの利用状況を確認するか、max_retries の値... --- ### PFVM について - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-about-pfvm/ - カテゴリー: Matlantis Guidebook PFVM は、Preferred Networks が開発した高性能・マルチプラットフォーム対応の深層学習アクセラレータライブラリです。 ONNX 形式の深層学習モデル (計算グラフ) に対し独自のアルゴリズムに基づく最適化を適用することで、通常よりも省メモリかつ高速な推論を実現します。 このページでは、PFVM で採用されている最適化技術の一部をご紹介します。 自動カーネル融合# 自動カーネル融合による高速化# PFVM では、複数の命令を自動的にひとつの命令にまとめることで、GPU カーネル... --- ### - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-sphinx-ext-autosummary-templates-autosummary-module/ {{ fullname | escape | underline}} {% block modules %} {% if modules %} . . rubric:: Modules {% for item in modules %}{{ item }} {%- endfor %} {% endif %} {% endblock %} On this page --- ### - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-sphinx-ext-autosummary-templates-autosummary-class/ {{ fullname | escape | underline}} On this page --- ### - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-sphinx-ext-autosummary-templates-autosummary-base/ {{ fullname | escape | underline}} On this page --- ### - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-numpy-ma-readme/ Contents A guide to masked arrays in NumPy History Main differences New features Using the new package with numpy. core. ma Using maskedarray with matplotlib Masked records Optimizing maskedarray Should masked arrays be filled before processing or no... --- ### Using type annotations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-using_type_annotations/ You will get the most out of mypyc if you compile code with precise type annotations. Not all type annotations will help performance equally, however. Using types such as primitive types, native classes, union types, trait types, and tuple types as m... --- ### Native tuple operations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-tuple_operations/ These tuple operations have fast, optimized implementations. Other tuple operations use generic implementations that are often slower. Unless mentioned otherwise, these operations apply to both fixed-length tuples and variable-length tuples. Construc... --- ### pfp-api-clientとは - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-about-pfp-api-client/ - カテゴリー: Matlantis Guidebook Matlantisでは、第一原理計算並の精度のエネルギー予測を高速に行うことを可能とする機械学習ポテンシャル、 PFP(PreFerred Potential)を提供しています。 pfp-api-client とは、Python を用いて PFPを利用するためのライブラリです。 以下では、 pfp-api-client の基本的な機能を紹介します。より詳細な仕様に関しては PFP API Client Reference、 エラーの一覧、 およびTutorialsのHow to use PFPを... --- ### Matlantis のその他のパッケージについて - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-about-matlantis-other-packages/ - カテゴリー: Matlantis Guidebook Matlantis では、pfp-api-client や matlantis-features 以外にも計算をサポートするライブラリを提供しています。 matlantis-group-drive-client とは# matlantis-group-drive-client は Python コードから Group Drive を操作するためのライブラリです。 サンプルコード# from matlantis_group_drive_client import GroupDriveFileSys... --- ### matlantis-featuresとは - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-about-matlantis-features/ - カテゴリー: Matlantis Guidebook はじめに# matlantis-features では、さまざまな物性値を計算するための高度な関数、 Features を提供しています。 matlantis-features を用いることで、短くシンプルなコードで物性値を計算することができます。 皆さんが計算アルゴリズムの詳細に精通していなくても使用でき、複雑な実装も必要ありません。 Launcherの Examples 内で matlantis-features の実用例を紹介しているのでご参照ください。 Features# Feature... --- ### Group Drive について - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-guidebook-about-group-drive/ - カテゴリー: Matlantis Guidebook Group Drive とは# あなたが所属するグループのユーザー間で、ファイルを自由に共有することができるストレージです。 Group Drive は Notebook, Dashboard どちらからでも利用することができます。 また、matlantis-group-drive-client というライブラリを使うことで、Python コードから Group Drive を操作することができます。 主な使い方# 計算結果や成果をメンバー間で共有して活用# 作業ファイルや計算結果を Group... --- ### Native string operations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-str_operations/ These str operations have fast, optimized implementations. Other string operations use generic implementations that are often slower. Construction# String literal str(x: int) str(x: object) Operators# Concatenation (s1 + s2) Indexing (s) Slicing (s, ... --- ### Native set operations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-set_operations/ These set operations have fast, optimized implementations. Other set operations use generic implementations that are often slower. Construction# Construct set with specific items: {item0, ... , itemN} Construct empty set: set Construct set from itera... --- ### Performance tips and tricks - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-performance_tips_and_tricks/ Performance optimization is part art, part science. Just using mypyc in a simple manner will likely make your code faster, but squeezing the most performance out of your code requires the use of some techniques we’ll summarize below. Profiling# If yo... --- ### Miscellaneous native operations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-native_operations/ This is a list of various non-type-specific operations that have custom native implementations. If an operation has no native implementation, mypyc will use fallback generic implementations that are often not as fast. Note Operations specific to vari... --- ### Native classes - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-native_classes/ Classes in compiled modules are native classes by default (some exceptions are discussed below). Native classes are compiled to C extension classes, which have some important differences from normal Python classes. Native classes are similar in many ... --- ### Native list operations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-list_operations/ These list operations have fast, optimized implementations. Other list operations use generic implementations that are often slower. Construction# Construct list with specific items: Construct list from iterable: list(x: Iterable) List comprehensions... --- ### Introduction - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-introduction/ Mypyc compiles Python modules to C extensions. It uses standard Python type hints to generate fast code. The compiled language is a strict, gradually typed Python variant. It restricts the use of some dynamic Python features to gain performance, but ... --- ### Native integer operations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-int_operations/ Operations on int values that are listed here have fast, optimized implementations. Other integer operations use generic implementations that are often slower. Some operations involving integers and other types are documented elsewhere, such as list ... --- ### Welcome to mypyc documentation! - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc/ Mypyc compiles Python modules to C extensions. It uses standard Python type hints to generate fast code. First steps Introduction Why mypyc? Use cases Differences from Cython How does it work Development status Getting started Prerequisites Installat... --- ### Getting started - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-getting_started/ Here you will learn some basic things you need to know to get started with mypyc. Prerequisites# You need a Python C extension development environment. The way to set this up depends on your operating system. macOS# Install Xcode command line tools: ... --- ### Native float operations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-float_operations/ These float operations have fast, optimized implementations. Other floating point operations use generic implementations that are often slower. Note At the moment, only a few float operations are optimized. This will improve in future mypyc releases.... --- ### Differences from Python - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-differences_from_python/ Mypyc aims to be sufficiently compatible with Python semantics so that migrating code to mypyc often doesn’t require major code changes. There are various differences to enable performance gains that you need to be aware of, however. This section doc... --- ### Native dict operations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-dict_operations/ These dict operations have fast, optimized implementations. Other dictionary operations use generic implementations that are often slower. Construction# Construct dict from keys and values: {key: value, ... } Construct dict from another object: dict(... --- ### Compilation units - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-compilation_units/ When you run mypyc to compile a set of modules, these modules form a compilation unit. Mypyc will use early binding for references within the compilation unit. If you run mypyc multiple times to compile multiple sets of modules, each invocation will ... --- ### Native boolean operations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-mypyc-doc-bool_operations/ Operations on bool values that are listed here have fast, optimized implementations. Construction# True False bool(obj) Operators# b1 and b2 b1 or b2 not b Functions# any(expr for ... in ... ) all(expr for ... in ... ) On this page Construction Opera... --- ### The MIT License (MIT) - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-imagesize-1-4-1-dist-info-license/ Copyright © 2016 Yoshiki Shibukawa Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the “Software”), to deal in the Software without restriction, including without limit... --- ### - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-bump2version-1-0-1-dist-info-license/ Copyright (C) 2013-2014 Filip Noetzel Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the “Software”), to deal in the Software without restriction, including without li... --- ### Credits - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-attrs-22-1-0-dist-info-authors/ attrs is written and maintained by Hynek Schlawack. The development is kindly supported by Variomedia AG. A full list of contributors can be found in GitHub’s overview. It’s the spiritual successor of characteristic and aspires to fix some of it clun... --- ### What is Alabaster? - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-alabaster-0-7-12-dist-info-description/ Alabaster is a visually (c)lean, responsive, configurable theme for the Sphinx documentation system. It is Python 2+3 compatible. It began as a third-party theme, and is still maintained separately, but as of Sphinx 1. 3, Alabaster is an install-time... --- ### - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-markupsafe-2-1-1-dist-info-license/ Copyright 2010 Pallets Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: Redistributions of source code must retain the above copyright notice, this list of ... --- ### - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib64-python3-9-site-packages-jinja2-3-1-2-dist-info-license/ Copyright 2007 Pallets Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: Redistributions of source code must retain the above copyright notice, this list of ... --- ### - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-sphinx-ext-autosummary-templates-autosummary-module/ {{ fullname | escape | underline}} {% block modules %} {% if modules %} . . rubric:: Modules {% for item in modules %}{{ item }} {%- endfor %} {% endif %} {% endblock %} On this page --- ### - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-sphinx-ext-autosummary-templates-autosummary-class/ {{ fullname | escape | underline}} On this page --- ### - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-sphinx-ext-autosummary-templates-autosummary-base/ {{ fullname | escape | underline}} On this page --- ### - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-numpy-ma-readme/ Contents A guide to masked arrays in NumPy History Main differences New features Using the new package with numpy. core. ma Using maskedarray with matplotlib Masked records Optimizing maskedarray Should masked arrays be filled before processing or no... --- ### Using type annotations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-using_type_annotations/ You will get the most out of mypyc if you compile code with precise type annotations. Not all type annotations will help performance equally, however. Using types such as primitive types, native classes, union types, trait types, and tuple types as m... --- ### Native tuple operations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-tuple_operations/ These tuple operations have fast, optimized implementations. Other tuple operations use generic implementations that are often slower. Unless mentioned otherwise, these operations apply to both fixed-length tuples and variable-length tuples. Construc... --- ### Native string operations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-str_operations/ These str operations have fast, optimized implementations. Other string operations use generic implementations that are often slower. Construction# String literal str(x: int) str(x: object) Operators# Concatenation (s1 + s2) Indexing (s) Slicing (s, ... --- ### Native set operations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-set_operations/ These set operations have fast, optimized implementations. Other set operations use generic implementations that are often slower. Construction# Construct set with specific items: {item0, ... , itemN} Construct empty set: set Construct set from itera... --- ### Performance tips and tricks - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-performance_tips_and_tricks/ Performance optimization is part art, part science. Just using mypyc in a simple manner will likely make your code faster, but squeezing the most performance out of your code requires the use of some techniques we’ll summarize below. Profiling# If yo... --- ### Miscellaneous native operations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-native_operations/ This is a list of various non-type-specific operations that have custom native implementations. If an operation has no native implementation, mypyc will use fallback generic implementations that are often not as fast. Note Operations specific to vari... --- ### Native classes - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-native_classes/ Classes in compiled modules are native classes by default (some exceptions are discussed below). Native classes are compiled to C extension classes, which have some important differences from normal Python classes. Native classes are similar in many ... --- ### Native list operations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-list_operations/ These list operations have fast, optimized implementations. Other list operations use generic implementations that are often slower. Construction# Construct list with specific items: Construct list from iterable: list(x: Iterable) List comprehensions... --- ### Introduction - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-introduction/ Mypyc compiles Python modules to C extensions. It uses standard Python type hints to generate fast code. The compiled language is a strict, gradually typed Python variant. It restricts the use of some dynamic Python features to gain performance, but ... --- ### Native integer operations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-int_operations/ Operations on int values that are listed here have fast, optimized implementations. Other integer operations use generic implementations that are often slower. Some operations involving integers and other types are documented elsewhere, such as list ... --- ### Welcome to mypyc documentation! - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc/ Mypyc compiles Python modules to C extensions. It uses standard Python type hints to generate fast code. First steps Introduction Why mypyc? Use cases Differences from Cython How does it work Development status Getting started Prerequisites Installat... --- ### Getting started - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-getting_started/ Here you will learn some basic things you need to know to get started with mypyc. Prerequisites# You need a Python C extension development environment. The way to set this up depends on your operating system. macOS# Install Xcode command line tools: ... --- ### Native float operations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-float_operations/ These float operations have fast, optimized implementations. Other floating point operations use generic implementations that are often slower. Note At the moment, only a few float operations are optimized. This will improve in future mypyc releases.... --- ### Differences from Python - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-differences_from_python/ Mypyc aims to be sufficiently compatible with Python semantics so that migrating code to mypyc often doesn’t require major code changes. There are various differences to enable performance gains that you need to be aware of, however. This section doc... --- ### Native dict operations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-dict_operations/ These dict operations have fast, optimized implementations. Other dictionary operations use generic implementations that are often slower. Construction# Construct dict from keys and values: {key: value, ... } Construct dict from another object: dict(... --- ### Compilation units - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-compilation_units/ When you run mypyc to compile a set of modules, these modules form a compilation unit. Mypyc will use early binding for references within the compilation unit. If you run mypyc multiple times to compile multiple sets of modules, each invocation will ... --- ### Native boolean operations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-mypyc-doc-bool_operations/ Operations on bool values that are listed here have fast, optimized implementations. Construction# True False bool(obj) Operators# b1 and b2 b1 or b2 not b Functions# any(expr for ... in ... ) all(expr for ... in ... ) On this page Construction Opera... --- ### The MIT License (MIT) - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-imagesize-1-4-1-dist-info-license/ Copyright © 2016 Yoshiki Shibukawa Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the “Software”), to deal in the Software without restriction, including without limit... --- ### - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-bump2version-1-0-1-dist-info-license/ Copyright (C) 2013-2014 Filip Noetzel Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the “Software”), to deal in the Software without restriction, including without li... --- ### Credits - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-attrs-22-1-0-dist-info-authors/ attrs is written and maintained by Hynek Schlawack. The development is kindly supported by Variomedia AG. A full list of contributors can be found in GitHub’s overview. It’s the spiritual successor of characteristic and aspires to fix some of it clun... --- ### What is Alabaster? - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-alabaster-0-7-12-dist-info-description/ Alabaster is a visually (c)lean, responsive, configurable theme for the Sphinx documentation system. It is Python 2+3 compatible. It began as a third-party theme, and is still maintained separately, but as of Sphinx 1. 3, Alabaster is an install-time... --- ### - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-markupsafe-2-1-1-dist-info-license/ Copyright 2010 Pallets Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: Redistributions of source code must retain the above copyright notice, this list of ... --- ### - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-venv-lib-python3-9-site-packages-jinja2-3-1-2-dist-info-license/ Copyright 2007 Pallets Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: Redistributions of source code must retain the above copyright notice, this list of ... --- ### Search - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-search/ Error Please activate JavaScript to enable the search functionality. Ctrl+K // Activate the search field on page load let searchInput = document. querySelector("form. bd-search input"); if (searchInput) { searchInput. focus; searchInput. select; cons... --- ### Python Module Index - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-py-modindex/ m m matlantis_group_drive_client matlantis_group_drive_client. drive matlantis_group_drive_client. exception --- ### Matlantis Group Drive Client Reference - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-modules-matlantis_group_drive_client/ This library is implemented based on a file system access interface called fsspec. See also the documentation of fsspec. Note Group Drive is inherently different from normal file systems such as NFS in order to provide higher availability, scalabilit... --- ### Exception - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-modules-matlantis_group_drive_client-exception/ exception matlantis_group_drive_client. exception. DirectoryError(path: Optional = None)# Bases: FileError message = 'This is a directory'# exception matlantis_group_drive_client. exception. FileError(path: Optional = None)# Bases: Exception message ... --- ### Drive - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-modules-matlantis_group_drive_client-drive/ class matlantis_group_drive_client. drive. GroupDriveFileSystem(*args, **kwargs)# Bases: AbstractFileSystem DEFAULT_CHUNK_SIZE = 5242880# DELIMITER = '/'# FILTERED_KEYS = ('created', 'drive_name', 'last_modified', 'name', 'type', 'size')# cat_file(pa... --- ### Welcome to Matlantis Group Drive Client documentation! - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client/ Matlantis Group Drive Client Reference Drive Exception Index Module Index next Matlantis Group Drive Client Reference On this page Welcome to Matlantis Group Drive Client documentation! Indices and tables --- ### Index - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-group-drive-client-genindex/ C | D | F | G | L | M | P | U C cat_file (matlantis_group_drive_client. drive. GroupDriveFileSystem method) D DEFAULT_CHUNK_SIZE (matlantis_group_drive_client. drive. GroupDriveFileSystem attribute) DELIMITER (matlantis_group_drive_client. drive. Gro... --- ### Tips for matlantis-features - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-tips/ Customizing estimator used in matlantis-features previous matlantis_features. functions. eos. BirchMurnaghanEOS next Customizing estimator used in matlantis-features --- ### Customizing estimator used in matlantis-features - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-tips-custom_estimator/ Please read matlantis-guidebook. Japanese English previous Tips for matlantis-features --- ### Search - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-search/ Error Please activate JavaScript to enable the search functionality. Ctrl+K // Activate the search field on page load let searchInput = document. querySelector("form. bd-search input"); if (searchInput) { searchInput. focus; searchInput. select; cons... --- ### Python Module Index - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-py-modindex/ m m matlantis_features matlantis_features. ase_ext. optimize matlantis_features. atoms matlantis_features. features. base matlantis_features. features. common. gas_formation_enthalpy matlantis_features. features. common. gas_thermo matlantis_features... --- ### matlantis_features.utils - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-utils/ Modules# atoms_util visual_utils units_util calculators. pfp_api_calculator previous matlantis_features. ase_ext. optimize next matlantis_features. utils. atoms_util On this page Modules --- ### Matlantis-features API Reference - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features/ Features API# matlantis_features. features Base Feature OPT Features MD Features Elasticity Features Vibration Features Hessian Features Phonon Features NEB Features Gas Thermo Features Gas Formation Enthalpy Features ReactionString Features RestScan... --- ### matlantis_features.functions - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-functions/ Modules# Functions provided in this module aim to output meaningful physical properties, but their calculations are not dependent on PFP estimator or the calculation results of MatlantisFeatures. eos previous matlantis_features. utils. calculators. p... --- ### matlantis_features.filters - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-filters/ class matlantis_features. filters. ExpCellASEFilter(mask: Optional] = None, cell_factor: Optional = None, hydrostatic_strain: bool = False, constant_volume: bool = False, scalar_pressure: float = 0. 0)# Bases: MatlantisASEFilter The filter that uses ... --- ### RestScan Features - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-reaction-rest_scan/ Features# RestScanFeature(scans) RestScan is a method for continuously changing molecular structures into different structures. ScanDihedral(indices, direction, destination) Scan for dihedral. ScanDistance(indices, direction, destination) Scan for di... --- ### ReactionString Features - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-reaction-reaction_string/ Features# ReactionStringFeature Reliable string method that surely connect IS and FS. Modules# matlantis_features. features. reaction. reaction_string previous matlantis_features. features. common. gas_formation_enthalpy. GasStandardFormationEnthalpy... --- ### Phonon Features - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-phonon/ Features# ForceConstantFeature(supercell, delta) The matlantis-feature for calculating the force constant for the given structure. PostFeatures# PostPhononBandFeature The matlantis-feature for calculating the phonon band structure. PostPhononDOSFeatu... --- ### MD Features - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-md/ Features# MDFeature(integrator, n_run) The matlantis-feature for molecular dynamics simulation. ComplexNEMDViscosityFeature(integrator, n_run) The matlantis-feature for calculating viscosity related properties. ComplexNEMDThermalConductivityFeature(.... --- ### matlantis_features.features - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features/ Base Feature OPT Features MD Features Elasticity Features Vibration Features Hessian Features Phonon Features NEB Features Gas Thermo Features Gas Formation Enthalpy Features ReactionString Features RestScan Features previous Matlantis-features API R... --- ### Elasticity Features - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-elasticity/ Features# ComplexElasticFeature(run_ase_opt_feature, ... ) The matlantis-feature for calculating elasticity related properties. ElasticTensorFeature(diagonal_strains, ... ) The matlantis-feature for calculating the elastic tensor for the specified at... --- ### Vibration Features - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-common-vibration/ Features# VibrationFeature The matlantis-feature for calculating molecular vibration. Modules# matlantis_features. features. common. vibration previous matlantis_features. features. elasticity. utils. voigt_to_ij next matlantis_features. features. co... --- ### OPT Features - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-common-opt/ Features# ASEOptFeature(get_optimizer) The matlantis-feature that wraps around an ASE Optimizer object. BFGSASEOptFeature The matlantis-feature that uses the ASE implementation of the BFGS algorithm. BFGSLineSearchASEOptFeature The matlantis-feature ... --- ### NEB Features - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-common-neb/ Features# NEBFeature(optimizer) The matlantis-feature to run nudged elastic band (NEB) calculation. Modules# matlantis_features. features. common. neb previous matlantis_features. features. phonon. utils. get_primitive_structure_from_primitive_matrix... --- ### Hessian Features - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-common-hessian/ Features# HessianFeature The matlantis-feature for calculating molecular vibration. Modules# matlantis_features. features. common. hessian previous matlantis_features. features. common. vibration. FastVibrationsResult next matlantis_features. feature... --- ### Gas Thermo Features - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-common-gas_thermo/ Features# PostVibrationGasThermoFeature The matlantis-feature for calculating the thermal property of gas molecule from the molecular vibration. Modules# matlantis_features. features. common. gas_thermo previous matlantis_features. features. common. ... --- ### Gas Formation Enthalpy Features - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-common-gas_formation_enthalpy/ Features# ComplexGasFormationEnthalpyFeature(... ) The matlantis-feature for calculating gas formation enthalpy. GasStandardFormationEnthalpyFeature(... ) The matlantis-feature for calculating standard formation enthalpy of gas molecule. Modules# mat... --- ### Base Feature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-features-base/ matlantis_features. features. base previous matlantis_features. features next matlantis_features. features. base --- ### matlantis_features.atoms - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-atoms/ class matlantis_features. atoms. MatlantisAtoms(atoms: Atoms)# Bases: object MatlantisAtoms object is a collection of atoms used in matlantis-features and wraps ase. Atoms class. __init__(atoms: Atoms)# Initialize an instance. Parameters atoms (ASEAt... --- ### Structure Optimization API - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-ase_ext-optimize/ Algorithms# FIRELBFGS(atoms) A optimization method that combine FIRE and LBFGS algorithm. Modules# matlantis_features. ase_ext. optimize Structure optimization. previous matlantis_features. ase_ext next matlantis_features. ase_ext. optimize. FIRELBFG... --- ### matlantis_features.ase_ext - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-matlantis_features-ase_ext/ Structure Optimization API previous matlantis_features. filters next Structure Optimization API --- ### Matlantis Features - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features/ Welcome to matlantis-features’s documentation! # Contents: Matlantis-features API Reference Features API Matlantis Atoms API Matlantis Filter API Matlantis ASE Extensions API Matlantis Utility API Matlantis Functions API Tips for matlantis-features C... --- ### Index - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-genindex/ _ | A | B | C | D | E | F | G | H | I | K | L | M | N | O | P | Q | R | S | T | U | V | W | Z _ __call__ (matlantis_features. features. base. FeatureBaseCaller method) (matlantis_features. features. common. gas_formation_enthalpy. ComplexGasFormation... --- ### matlantis_features.utils.visual_utils - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-visual_utils/ Modules matlantis_features. utils. visual_utils. brillouin_zone previous matlantis_features. utils. atoms_util. get_total_inertia next matlantis_features. utils. visual_utils. brillouin_zone --- ### matlantis_features.utils.visual_utils.brillouin_zone - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-visual_utils-brillouin_zone/ Functions get_brillouin_zone_3d(cell) previous matlantis_features. utils. visual_utils next matlantis_features. utils. visual_utils. brillouin_zone. get_brillouin_zone_3d --- ### matlantis_features.utils.visual_utils.brillouin_zone.get_brillouin_zone_3d - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-visual_utils-brillouin_zone-get_brillouin_zone_3d/ matlantis_features. utils. visual_utils. brillouin_zone. get_brillouin_zone_3d(cell: Cell, show_reciprocal_basis: bool = False, show_special_k_points: bool = False, tolerance: float = 0. 0002) → Figure# previous matlantis_features. utils. visual_util... --- ### matlantis_features.utils.units_util.viscosity_converter - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-units_util-viscosity_converter/ matlantis_features. utils. units_util. viscosity_converter(viscosity: List) → Dict]# Change the unit of viscosity form atomic unit amu/A/fs Parameters viscosity (List) – unit amu/A/fs Return type Dict] previous matlantis_features. utils. units_util. ... --- ### matlantis_features.utils.units_util.thermal_expansion_converter - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-units_util-thermal_expansion_converter/ matlantis_features. utils. units_util. thermal_expansion_converter(thermal_expansion: List) → Dict]# add the units for volumetric expansion coefficient and linear expansion coefficient. Parameters thermal_expansion (List) – Returns the thermal expans... --- ### matlantis_features.utils.units_util.thermal_conductivity_converter - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-units_util-thermal_conductivity_converter/ matlantis_features. utils. units_util. thermal_conductivity_converter(thermal_conductivity: List) → Dict]# previous matlantis_features. utils. units_util. specific_heat_converter next matlantis_features. utils. units_util. thermal_expansion_converter --- ### matlantis_features.utils.units_util.specific_heat_converter - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-units_util-specific_heat_converter/ matlantis_features. utils. units_util. specific_heat_converter(specific_heat: List, per_mass: bool = True) → Dict]# Change the unit of specific heat (or entropy) from eV/K or eV/K/amu. Parameters specific_heat (List) – unit eV/K/amu Returns the speci... --- ### matlantis_features.utils.units_util.pressure_converter - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-units_util-pressure_converter/ matlantis_features. utils. units_util. pressure_converter(pressure: List) → Dict]# previous matlantis_features. utils. units_util. helmholtz_free_energy_converter next matlantis_features. utils. units_util. specific_heat_converter --- ### matlantis_features.utils.units_util - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-units_util/ Functions diffusion_coefficient_converter(... ) diffusion_coefficient_converter_old(... ) frequency_converter(frequency) helmholtz_free_energy_converter(... ) Change the unit of helmholtz free energy (or internal energy) from eV or eV/amu. pressure_c... --- ### matlantis_features.utils.units_util.helmholtz_free_energy_converter - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-units_util-helmholtz_free_energy_converter/ matlantis_features. utils. units_util. helmholtz_free_energy_converter(helmholtz_free_energy: List, per_mass: bool = True) → Dict]# Change the unit of helmholtz free energy (or internal energy) from eV or eV/amu. Parameters helmholtz_free_energy (Lis... --- ### matlantis_features.utils.units_util.frequency_converter - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-units_util-frequency_converter/ matlantis_features. utils. units_util. frequency_converter(frequency: List) → Dict]# previous matlantis_features. utils. units_util. diffusion_coefficient_converter_old next matlantis_features. utils. units_util. helmholtz_free_energy_converter --- ### matlantis_features.utils.units_util.diffusion_coefficient_converter_old - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-units_util-diffusion_coefficient_converter_old/ matlantis_features. utils. units_util. diffusion_coefficient_converter_old(diffusion_coefficient: List) → Dict]# previous matlantis_features. utils. units_util. diffusion_coefficient_converter next matlantis_features. utils. units_util. frequency_con... --- ### matlantis_features.utils.units_util.diffusion_coefficient_converter - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-units_util-diffusion_coefficient_converter/ matlantis_features. utils. units_util. diffusion_coefficient_converter(diffusion_coefficient: Union]) → Union, Dict]]# previous matlantis_features. utils. units_util next matlantis_features. utils. units_util. diffusion_coefficient_converter_old --- ### matlantis_features.utils.calculators.pfp_api_calculator.pfp_estimator_fn - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-calculators-pfp_api_calculator-pfp_estimator_fn/ matlantis_features. utils. calculators. pfp_api_calculator. pfp_estimator_fn(*, max_retries: int = 10, model_version: str = 'v7. 0. 0', address: str = 'localhost:5000', priority: int = 100, calc_mode: Optional = None, method_type: Optional = None) → ... --- ### matlantis_features.utils.calculators.pfp_api_calculator - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-calculators-pfp_api_calculator/ Functions get_calculator This function is not intended to be used by users. pfp_estimator_fn(*) An estimator function for a PFP estimator. previous matlantis_features. utils. units_util. viscosity_converter next matlantis_features. utils. calculators... --- ### matlantis_features.utils.calculators.pfp_api_calculator.get_calculator - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-calculators-pfp_api_calculator-get_calculator/ matlantis_features. utils. calculators. pfp_api_calculator. get_calculator(estimator_fn: Optional, Estimator]] = None) → Calculator# This function is not intended to be used by users. previous matlantis_features. utils. calculators. pfp_api_calculato... --- ### matlantis_features.utils.atoms_util - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-atoms_util/ Classes MoleculeLinearity(value) An enumeration. Functions check_linearity(atoms) Check the linearity of molecule. check_symmetry_number(atoms) Calculate the symmetry number of molecule. convert_atoms_to_upper(atoms) Rotate atoms ase NPT module requi... --- ### matlantis_features.utils.atoms_util.get_total_inertia - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-atoms_util-get_total_inertia/ matlantis_features. utils. atoms_util. get_total_inertia(atoms: Atoms) → float# Calculate the moment of inertia of molecule. Parameters atoms (Atoms) – The input structure. Returns The momenta of inertia. Return type float previous matlantis_features... --- ### matlantis_features.utils.atoms_util.get_inertia_tensor - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-atoms_util-get_inertia_tensor/ matlantis_features. utils. atoms_util. get_inertia_tensor(atoms: Atoms) → ndarray# Calculate the inertia tensor of molecule. Parameters atoms (Atoms) – The input structure. Returns The inertia tensor. Return type np. ndarray previous matlantis_featur... --- ### matlantis_features.utils.atoms_util.convert_atoms_to_upper - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-atoms_util-convert_atoms_to_upper/ matlantis_features. utils. atoms_util. convert_atoms_to_upper(atoms: Atoms) → Atoms# Rotate atoms ase NPT module requires atoms to have following upper-triangular form for cell: ] this method rotates atoms to make its cell upper triangular. Parameter... --- ### matlantis_features.utils.atoms_util.check_symmetry_number - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-atoms_util-check_symmetry_number/ matlantis_features. utils. atoms_util. check_symmetry_number(atoms: Atoms) → int# Calculate the symmetry number of molecule. Parameters atoms (Atoms) – The input structure. Returns The symmetry number. Return type int previous matlantis_features. uti... --- ### matlantis_features.utils.atoms_util.check_linearity - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-atoms_util-check_linearity/ matlantis_features. utils. atoms_util. check_linearity(atoms: Atoms, eigen_tolerance: float = 0. 0001) → MoleculeLinearity# Check the linearity of molecule. The linearity can be linear, nonlinear and monatomic. Parameters atoms (Atoms) – The input st... --- ### matlantis_features.utils.atoms_util.MoleculeLinearity - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-utils-atoms_util-moleculelinearity/ class matlantis_features. utils. atoms_util. MoleculeLinearity(value)# Bases: Enum An enumeration. Methods __init__# previous matlantis_features. utils. atoms_util next matlantis_features. utils. atoms_util. check_linearity --- ### matlantis_features.functions.eos - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-functions-eos/ Classes BirchMurnaghanEOS(E0, B0, BP, V0) previous matlantis_features. functions next matlantis_features. functions. eos. BirchMurnaghanEOS --- ### matlantis_features.functions.eos.BirchMurnaghanEOS - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-functions-eos-birchmurnaghaneos/ class matlantis_features. functions. eos. BirchMurnaghanEOS(E0: float, B0: float, BP: float, V0: float)# Bases: object Methods __init__(E0, B0, BP, V0) The Birch–Murnaghan equation of state. __call__(V) Estimate the energy at the given volume from th... --- ### matlantis_features.features.reaction.rest_scan - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-reaction-rest_scan/ Features RestScanFeature(scans) RestScan is a method for continuously changing molecular structures into different structures. FeatureResults RestScanFeatureResult(trajectory_logger, ... ) A dataclass for result of RestScanFeature. previous matlantis... --- ### matlantis_features.features.reaction.rest_scan.calculate_dihedral - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-reaction-rest_scan-calculate_dihedral/ matlantis_features. features. reaction. rest_scan. calculate_dihedral(atoms: Atoms, indices: Tuple) → float# previous matlantis_features. features. reaction. rest_scan. ScanRestraint next matlantis_features. features. reaction. rest_scan --- ### matlantis_features.features.reaction.rest_scan.ScanRestraint - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-reaction-rest_scan-scanrestraint/ class matlantis_features. features. reaction. rest_scan. ScanRestraint(direction: int, destination: float, exceed: float, fmax: float)# Bases: object Super class for scan restraints. Parameters direction – 1 for scan towords large value. -1 for scan ... --- ### matlantis_features.features.reaction.rest_scan.ScanDistance - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-reaction-rest_scan-scandistance/ class matlantis_features. features. reaction. rest_scan. ScanDistance(indices: Tuple, direction: int, destination: float, exceed: float = 0. 1, fmax: float = 0. 05)# Bases: ScanRestraint Scan for distance. Parameters direction – 1 for scan towords la... --- ### matlantis_features.features.reaction.rest_scan.ScanDihedral - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-reaction-rest_scan-scandihedral/ class matlantis_features. features. reaction. rest_scan. ScanDihedral(indices: Tuple, direction: int, destination: float, exceed: float = 1. 0, fmax: float = 0. 05, current: Optional = None)# Bases: ScanRestraint Scan for dihedral. Parameters directi... --- ### matlantis_features.features.reaction.rest_scan.RestScanFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-reaction-rest_scan-restscanfeatureresult/ class matlantis_features. features. reaction. rest_scan. RestScanFeatureResult(trajectory_logger: TrajectoryLogger, traj_path: Optional, converged: bool, warnflag: Optional)# Bases: object A dataclass for result of RestScanFeature. Methods __init__(t... --- ### matlantis_features.features.reaction.rest_scan.RestScanFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-reaction-rest_scan-restscanfeature/ class matlantis_features. features. reaction. rest_scan. RestScanFeature(scans: List], trajectory: Optional = None, logfile: Optional = None, show_progress_bar: bool = False, tqdm_options: Optional] = None, show_logger: bool = False, logger_interval:... --- ### matlantis_features.features.reaction.reaction_string - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-reaction-reaction_string/ Features ReactionStringFeature Reliable string method that surely connect IS and FS. FeatureResults ReactionStringFeatureResult(feature, ... ) A dataclass containing the result for ReactionStringFeature. Classes ReactionStringFeatureOutput(num_segmen... --- ### matlantis_features.features.reaction.reaction_string.ReactionStringFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-reaction-reaction_string-reactionstringfeatureresult/ class matlantis_features. features. reaction. reaction_string. ReactionStringFeatureResult(feature: ReactionStringFeature, call_params: Dict, output: ReactionStringFeatureOutput, calculator_info: Optional], version_info: Dict, user_info: Dict)# Bases... --- ### matlantis_features.features.reaction.reaction_string.ReactionStringFeatureOutput - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-reaction-reaction_string-reactionstringfeatureoutput/ class matlantis_features. features. reaction. reaction_string. ReactionStringFeatureOutput(num_segments: int, reaction_string_images: List], transition_state_indices: List], imaginary_eigenvectors: List, converged: bool)# Bases: FeatureBaseOutput A d... --- ### matlantis_features.features.reaction.reaction_string.ReactionStringFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-reaction-reaction_string-reactionstringfeature/ class matlantis_features. features. reaction. reaction_string. ReactionStringFeature(optimize_is: bool = True, optimize_fs: bool = True, fmax_rp: float = 0. 05, fmax_ts: float = 0. 05, fmax_rd: float = 0. 01, fmax_eq: float = 0. 001, local_extrema_to... --- ### matlantis_features.features.phonon.utils - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-utils/ Classes KptPath(cell) Class for k-point band path. PhononFrequency(force_constant, supercell, ... ) The class to calculate the phonon frequencies and modes from the force constant. Functions get_k_mesh(size) Construct a uniform sampling of k-space of... --- ### matlantis_features.features.phonon.utils.get_primitive_structure_from_primitive_matrix - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-utils-get_primitive_structure_from_primitive_matrix/ matlantis_features. features. phonon. utils. get_primitive_structure_from_primitive_matrix(atoms: Atoms, primitive_matrix: ndarray, prec: float = 0. 001) → Tuple# Transforms the input unit cell to the primitive cell according to the axis provided. Pa... --- ### matlantis_features.features.phonon.utils.get_primitive_structure_auto - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-utils-get_primitive_structure_auto/ matlantis_features. features. phonon. utils. get_primitive_structure_auto(atoms: Atoms, prec: float = 0. 001) → Atoms# Transforms the input cell to the primitive cell by automatically analyzing its symmetry. Parameters atoms (Atoms) – The input struc... --- ### matlantis_features.features.phonon.utils.get_primitive_structure - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-utils-get_primitive_structure/ matlantis_features. features. phonon. utils. get_primitive_structure(atoms: Atoms, primitive_matrix: Union, prec: float = 0. 001) → Atoms# Transforms the input unit cell to the primitive cell. Parameters atoms (Atoms) – The input structure. primitive... --- ### matlantis_features.features.phonon.utils.get_k_mesh - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-utils-get_k_mesh/ matlantis_features. features. phonon. utils. get_k_mesh(size: ndarray, method: str = 'mp', shift: Optional = None) → ndarray# Construct a uniform sampling of k-space of given size. Parameters size (np. ndarray) – The size of k-point mesh grid. method... --- ### matlantis_features.features.phonon.utils.PhononFrequency - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-utils-phononfrequency/ class matlantis_features. features. phonon. utils. PhononFrequency(force_constant: ndarray, supercell: ndarray, unit_cell_atoms: Union)# Bases: object The class to calculate the phonon frequencies and modes from the force constant. Methods __init__(f... --- ### matlantis_features.features.phonon.utils.KptPath - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-utils-kptpath/ class matlantis_features. features. phonon. utils. KptPath(cell: Cell, labels: Optional] = None, special_kpts: Optional = None, n_kpts: Optional] = None, total_n_kpts: int = 100, style: str = 'ase')# Bases: object Class for k-point band path. Methods... --- ### matlantis_features.features.phonon.thermo - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-thermo/ PostFeatures PostPhononThermochemistryFeature The matlantis-feature for calculating thermochemistry properties from phonon. FeatureResults PostPhononThermochemistryFeatureResult(kpts, ... ) A dataclass for result of PostPhononThermochemistryFeature. ... --- ### matlantis_features.features.phonon.thermo.PostPhononThermochemistryFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-thermo-postphononthermochemistryfeatureresult/ class matlantis_features. features. phonon. thermo. PostPhononThermochemistryFeatureResult(kpts: List, num_modes: int, num_effective_modes: int, include_lattice_energy: bool, temperature: Dict], entropy: Dict], specific_heat: Dict], internal_energy: ... --- ### matlantis_features.features.phonon.thermo.PostPhononThermochemistryFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-thermo-postphononthermochemistryfeature/ class matlantis_features. features. phonon. thermo. PostPhononThermochemistryFeature# Bases: FeatureBase The matlantis-feature for calculating thermochemistry properties from phonon. Methods __init__ Initialize an instance. __call__(force_constant, k... --- ### matlantis_features.features.phonon.symmetry.similarity_transformation - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-symmetry-similarity_transformation/ matlantis_features. features. phonon. symmetry. similarity_transformation(a: ndarray, b: ndarray) → ndarray# Calculate the similarity matrix, B = P^-1 A P. Parameters a (np. ndarray) – the change of basis matrix. b (np. ndarray) – the input matrix. R... --- ### matlantis_features.features.phonon.symmetry.resolve_force_constants - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-symmetry-resolve_force_constants/ matlantis_features. features. phonon. symmetry. resolve_force_constants(atoms: Atoms, atoms_N: Atoms, symmetry_operations: SymmetryOperations, forces: ndarray, disp_index: ndarray, disp: ndarray) → ndarray# Calculate the force constant from the least... --- ### matlantis_features.features.phonon.symmetry - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-symmetry/ Classes SymmetryOperations(atoms) All the symmetry operations in the input structure. Functions get_least_displacements_from_symmetry(atoms, ... ) To find the least number of displacements that need to calculate force constant. get_permutations(pos_a... --- ### matlantis_features.features.phonon.symmetry.get_permutations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-symmetry-get_permutations/ matlantis_features. features. phonon. symmetry. get_permutations(pos_a: ndarray, pos_b: ndarray, symprec: float = 1e-05) → ndarray# Get the permuation index which enables pos_b = pos_a. Parameters pos_a (np. ndarray) – coordinations before permutatio... --- ### matlantis_features.features.phonon.symmetry.get_least_displacements_from_symmetry - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-symmetry-get_least_displacements_from_symmetry/ matlantis_features. features. phonon. symmetry. get_least_displacements_from_symmetry(atoms: Atoms, atoms_N: Atoms, symmetry_operations: SymmetryOperations, delta: float) → Tuple, ndarray, ndarray]# To find the least number of displacements that need... --- ### matlantis_features.features.phonon.symmetry.SymmetryOperations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-symmetry-symmetryoperations/ class matlantis_features. features. phonon. symmetry. SymmetryOperations(atoms: Atoms, symprec: float = 1e-05)# Bases: object All the symmetry operations in the input structure. Methods __init__(atoms) Initialize an instance. get_permutations(index) ... --- ### matlantis_features.features.phonon.qha_gibbs_free_energy - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-qha_gibbs_free_energy/ PostFeatures PostPhononQHAGibbsFeature The matlantis-feature for calculating Gibbs free energy from Quasi-harmonic approximation. FeatureResults PostPhononQHAGibbsFeatureResult(... ) A dataclass for result of PostPhononQHAGibbsFeatureResult. Function... --- ### matlantis_features.features.phonon.qha_gibbs_free_energy.draw_phase_diagram - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-qha_gibbs_free_energy-draw_phase_diagram/ matlantis_features. features. phonon. qha_gibbs_free_energy. draw_phase_diagram(labels: List, gibbs_free_energies: List, interval: int = 501) → Figure# Draw the phase diagram from the Gibbs free energy obtained from PostPhononQHAGibbsFeature. Paramet... --- ### matlantis_features.features.phonon.qha_gibbs_free_energy.PostPhononQHAGibbsFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-qha_gibbs_free_energy-postphononqhagibbsfeatureresult/ class matlantis_features. features. phonon. qha_gibbs_free_energy. PostPhononQHAGibbsFeatureResult(force_constant_list: List, unit_cell_atoms: List, kpts: List, temperatures: List, pressures: List, thermochemistry: List, equilibrium_volume: ndarray, ... --- ### matlantis_features.features.phonon.qha_gibbs_free_energy.PostPhononQHAGibbsFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-qha_gibbs_free_energy-postphononqhagibbsfeature/ class matlantis_features. features. phonon. qha_gibbs_free_energy. PostPhononQHAGibbsFeature# Bases: FeatureBase The matlantis-feature for calculating Gibbs free energy from Quasi-harmonic approximation. Methods __init__ Initialize an instance. __cal... --- ### matlantis_features.features.phonon.mode - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-mode/ PostFeatures PostPhononModeFeature The matlantis-feature to visualize how atoms move under a certain phonon mode. FeatureResults PostPhononModeFeatureResult(k_point, ... ) A dataclass for result of PostPhononModeFeature. previous matlantis_features. ... --- ### matlantis_features.features.phonon.mode.PostPhononModeFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-mode-postphononmodefeatureresult/ class matlantis_features. features. phonon. mode. PostPhononModeFeatureResult(k_point: Tuple, repeat_of_cell: Tuple, amplitude: float, n_images: int, mode_indices: List, frequencies: List, trajectories: List], q_point: Optional] = None)# Bases: objec... --- ### matlantis_features.features.phonon.mode.PostPhononModeFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-mode-postphononmodefeature/ class matlantis_features. features. phonon. mode. PostPhononModeFeature# Bases: FeatureBase The matlantis-feature to visualize how atoms move under a certain phonon mode. Methods __init__ Initialize an instance. __call__(force_constant) Calculates th... --- ### matlantis_features.features.phonon.force_constant - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-force_constant/ Features ForceConstantFeature(supercell, delta) The matlantis-feature for calculating the force constant for the given structure. FeatureResults ForceConstantFeatureResult(force_constant, ... ) A dataclass for result of ForceConstantFeature. Classes ... --- ### matlantis_features.features.phonon.force_constant.ForceConstantFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-force_constant-forceconstantfeatureresult/ class matlantis_features. features. phonon. force_constant. ForceConstantFeatureResult(force_constant: ndarray, supercell: ndarray, delta: float, name: str, unit_cell_atoms: MatlantisAtoms, unit_cell_potential_energy: float)# Bases: object A dataclas... --- ### matlantis_features.features.phonon.force_constant.ForceConstantFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-force_constant-forceconstantfeature/ class matlantis_features. features. phonon. force_constant. ForceConstantFeature(supercell: Tuple, delta: float, method: str = 'Frederiksen', direction: str = 'central', symmetrize: int = 3, acoustic: bool = True, cutoff: Optional = None, use_symmetr... --- ### matlantis_features.features.phonon.force_constant.FastPhonons - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-force_constant-fastphonons/ class matlantis_features. features. phonon. force_constant. FastPhonons(calculator: Calculator, supercell: Tuple, delta: float = 0. 1, method: str = 'frederiksen', direction: str = 'central', symmetrize: int = 3, acoustic: bool = True, use_symmetry: ... --- ### matlantis_features.features.phonon.dos - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-dos/ PostFeatures PostPhononDOSFeature The matlantis-feature for calculating the phonon DOS from the force constant. FeatureResults PostPhononDOSFeatureResult(energy, dos, unit) A dataclass for result of PostPhononDOSFeature. previous matlantis_features. ... --- ### matlantis_features.features.phonon.dos.PostPhononDOSFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-dos-postphonondosfeatureresult/ class matlantis_features. features. phonon. dos. PostPhononDOSFeatureResult(energy: Dict], dos: Dict], unit: str)# Bases: object A dataclass for result of PostPhononDOSFeature. Methods __init__(energy, dos, unit) plot Plots the phonon density of stat... --- ### matlantis_features.features.phonon.dos.PostPhononDOSFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-dos-postphonondosfeature/ class matlantis_features. features. phonon. dos. PostPhononDOSFeature(partial: bool = False)# Bases: FeatureBase The matlantis-feature for calculating the phonon DOS from the force constant. References For more information, please refer to Matlantis ... --- ### matlantis_features.features.phonon.band.plot_band_dos - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-band-plot_band_dos/ matlantis_features. features. phonon. band. plot_band_dos(band_results: PostPhononBandFeatureResult, dos_results: PostPhononDOSFeatureResult, plt_name: Optional = None) → Figure# Plot the phonon band structure and phonon density of states in one figu... --- ### matlantis_features.features.phonon.band - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-band/ PostFeatures PostPhononBandFeature The matlantis-feature for calculating the phonon band structure. FeatureResults PostPhononBandFeatureResult(kpts, coords, ... ) A dataclass for result of PostPhononBandFeature. Functions plot_band_dos(band_results, ... --- ### matlantis_features.features.phonon.band.PostPhononBandFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-band-postphononbandfeatureresult/ class matlantis_features. features. phonon. band. PostPhononBandFeatureResult(kpts: ndarray, coords: ndarray, special_kpt_indices: ndarray, labels: List, frequency: ndarray, unit: str, unit_cell_atoms: MatlantisAtoms)# Bases: object A dataclass for r... --- ### matlantis_features.features.phonon.band.PostPhononBandFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-phonon-band-postphononbandfeature/ class matlantis_features. features. phonon. band. PostPhononBandFeature# Bases: FeatureBase The matlantis-feature for calculating the phonon band structure. References For more information, please refer to Matlantis Guidebook. Methods __init__ Initia... --- ### matlantis_features.features.md.post_features.thermal_expansion - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-thermal_expansion/ PostFeatures PostMDThermalExpansionFeature The matlantis-feature for calculating the thermal expansion from the MD trajectories at different temperatures. FeatureResults PostMDThermalExpansionFeatureResult(volume, ... ) Result dataclass for the therm... --- ### matlantis_features.features.md.post_features.thermal_expansion.VolumeResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-thermal_expansion-volumeresult/ class matlantis_features. features. md. post_features. thermal_expansion. VolumeResult(temperature: List, volume: List, length_x: List, length_y: List, length_z: List)# Bases: object Result dataclass for the volume result of the thermal expansion fea... --- ### matlantis_features.features.md.post_features.thermal_expansion.ThermalExpansionResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-thermal_expansion-thermalexpansionresult/ class matlantis_features. features. md. post_features. thermal_expansion. ThermalExpansionResult(temperature: Dict], volumetric_expansion_coeffcient: Dict], linear_expansion_coeffcient: Dict], linear_expansion_coeffcient_x: Dict], linear_expansion_co... --- ### matlantis_features.features.md.post_features.thermal_expansion.PostMDThermalExpansionFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-thermal_expansion-postmdthermalexpansionfeatureresult/ class matlantis_features. features. md. post_features. thermal_expansion. PostMDThermalExpansionFeatureResult(volume: VolumeResult, thermal_expansion: ThermalExpansionResult)# Bases: object Result dataclass for the thermal expansion feature. Methods ... --- ### matlantis_features.features.md.post_features.thermal_expansion.PostMDThermalExpansionFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-thermal_expansion-postmdthermalexpansionfeature/ class matlantis_features. features. md. post_features. thermal_expansion. PostMDThermalExpansionFeature# Bases: FeatureBase The matlantis-feature for calculating the thermal expansion from the MD trajectories at different temperatures. Methods __init... --- ### matlantis_features.features.md.post_features.specific_heat - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-specific_heat/ PostFeatures PostMDSpecificHeatFeature The matlantis-feature for calculating the specific heat from the MD trajectories at different temperatures. FeatureResults PostMDSpecificHeatFeatureResult(enthalpy, ... ) Result dataclass for the specific heat a... --- ### matlantis_features.features.md.post_features.specific_heat.SpecificHeatResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-specific_heat-specificheatresult/ class matlantis_features. features. md. post_features. specific_heat. SpecificHeatResult(temperature: Dict], specific_heat: Dict])# Bases: object Result dataclass for the specific heat. Methods __init__(temperature, specific_heat) __init__(temperatur... --- ### matlantis_features.features.md.post_features.specific_heat.PostMDSpecificHeatFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-specific_heat-postmdspecificheatfeatureresult/ class matlantis_features. features. md. post_features. specific_heat. PostMDSpecificHeatFeatureResult(enthalpy: EnthalpyResult, specific_heat: SpecificHeatResult)# Bases: object Result dataclass for the specific heat and enthalpy. Methods __init__(en... --- ### matlantis_features.features.md.post_features.specific_heat.PostMDSpecificHeatFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-specific_heat-postmdspecificheatfeature/ class matlantis_features. features. md. post_features. specific_heat. PostMDSpecificHeatFeature# Bases: FeatureBase The matlantis-feature for calculating the specific heat from the MD trajectories at different temperatures. Methods __init__ Initializ... --- ### matlantis_features.features.md.post_features.specific_heat.EnthalpyResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-specific_heat-enthalpyresult/ class matlantis_features. features. md. post_features. specific_heat. EnthalpyResult(temperature: List, enthalpy: List)# Bases: object Result dataclass for the enthalpy. Methods __init__(temperature, enthalpy) __init__(temperature: List, enthalpy: Li... --- ### matlantis_features.features.md.post_features.rnemd_extension - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-rnemd_extension/ Classes RNEMDExtension(rnemd_type, n_slab) Extension class for the reverse non-equilibrium MD simulation. Functions fit_slope(x, y) Perform the linear fitting for the post rNEMD analysis. previous matlantis_features. features. md. post_features. nemd... --- ### matlantis_features.features.md.post_features.rnemd_extension.fit_slope - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-rnemd_extension-fit_slope/ matlantis_features. features. md. post_features. rnemd_extension. fit_slope(x: ndarray, y: ndarray) → Tuple# Perform the linear fitting for the post rNEMD analysis. Parameters x (np. ndarray) – X axis data. y (np. ndarray) – Y axis data. Returns Resu... --- ### matlantis_features.features.md.post_features.rnemd_extension.RNEMDExtension - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-rnemd_extension-rnemdextension/ class matlantis_features. features. md. post_features. rnemd_extension. RNEMDExtension(rnemd_type: str, n_slab: int)# Bases: MDExtensionBase Extension class for the reverse non-equilibrium MD simulation. Methods __init__(rnemd_type, n_slab) Initializ... --- ### matlantis_features.features.md.post_features.nemd_viscosity - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-nemd_viscosity/ Features ComplexNEMDViscosityFeature(integrator, n_run) The matlantis-feature for calculating viscosity related properties. PostFeatures PostNEMDViscosityFeature Feature class for calculating the viscosity and related properties, using the non-equili... --- ### matlantis_features.features.md.post_features.nemd_viscosity.PostNEMDViscosityFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-nemd_viscosity-postnemdviscosityfeatureresult/ class matlantis_features. features. md. post_features. nemd_viscosity. PostNEMDViscosityFeatureResult(viscosity: Dict], viscosity_std: Dict], slab_velocity_x: List, slab_z: List)# Bases: object A dataclass for result of PostNEMDViscosityFeature. Meth... --- ### matlantis_features.features.md.post_features.nemd_viscosity.PostNEMDViscosityFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-nemd_viscosity-postnemdviscosityfeature/ class matlantis_features. features. md. post_features. nemd_viscosity. PostNEMDViscosityFeature# Bases: FeatureBase Feature class for calculating the viscosity and related properties, using the non-equilibrium MD trajectory. References This implement... --- ### matlantis_features.features.md.post_features.nemd_viscosity.PostNEMDViscosity - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-nemd_viscosity-postnemdviscosity/ class matlantis_features. features. md. post_features. nemd_viscosity. PostNEMDViscosity# Bases: PostNEMDViscosityFeature The old version of PostNEMDViscosityFeature. This class is deprecated. Please use PostNEMDViscosityFeature instead. Methods __in... --- ### matlantis_features.features.md.post_features.nemd_viscosity.ComplexNEMDViscosityFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-nemd_viscosity-complexnemdviscosityfeatureresult/ class matlantis_features. features. md. post_features. nemd_viscosity. ComplexNEMDViscosityFeatureResult(run_md_feature_result: MDFeatureResult, post_nemd_viscosity_result: PostNEMDViscosityFeatureResult)# Bases: object A dataclass for result of Comp... --- ### matlantis_features.features.md.post_features.nemd_viscosity.ComplexNEMDViscosityFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-nemd_viscosity-complexnemdviscosityfeature/ class matlantis_features. features. md. post_features. nemd_viscosity. ComplexNEMDViscosityFeature(integrator: MDIntegratorBase, n_run: int, rnemd_n_slab: int = 20, rnemd_interval: int = 100, init_time: float = 0. 0, md_feature_args: Optional] = None... --- ### matlantis_features.features.md.post_features.nemd_thermal_conductivity - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-nemd_thermal_conductivity/ Features ComplexNEMDThermalConductivityFeature(... ) The matlantis-feature for calculating the thermal conductivity from the non-equilibrium MD trajectory. PostFeatures PostNEMDThermalConductivityFeature The matlantis-feature for calculating the ther... --- ### matlantis_features.features.md.post_features.nemd_thermal_conductivity.PostNEMDThermalConductivityFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-nemd_thermal_conductivity-postnemdthermalconductivityfeatureresult/ class matlantis_features. features. md. post_features. nemd_thermal_conductivity. PostNEMDThermalConductivityFeatureResult(thermal_conductivity: Dict], thermal_conductivity_std: Dict], slab_T: List, slab_z: List)# Bases: object Result dataclass for t... --- ### matlantis_features.features.md.post_features.nemd_thermal_conductivity.PostNEMDThermalConductivityFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-nemd_thermal_conductivity-postnemdthermalconductivityfeature/ class matlantis_features. features. md. post_features. nemd_thermal_conductivity. PostNEMDThermalConductivityFeature# Bases: FeatureBase The matlantis-feature for calculating the thermal conductivity from the non-equilibrium MD trajectory. References... --- ### matlantis_features.features.md.post_features.nemd_thermal_conductivity.ComplexNEMDThermalConductivityFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-nemd_thermal_conductivity-complexnemdthermalconductivityfeatureresult/ class matlantis_features. features. md. post_features. nemd_thermal_conductivity. ComplexNEMDThermalConductivityFeatureResult(run_md_feature_result: MDFeatureResult, post_nemd_thermal_conductivity_result: PostNEMDThermalConductivityFeatureResult)# Ba... --- ### matlantis_features.features.md.post_features.nemd_thermal_conductivity.ComplexNEMDThermalConductivityFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-nemd_thermal_conductivity-complexnemdthermalconductivityfeature/ class matlantis_features. features. md. post_features. nemd_thermal_conductivity. ComplexNEMDThermalConductivityFeature(integrator: MDIntegratorBase, n_run: int, rnemd_n_slab: int = 20, rnemd_interval: int = 100, init_time: float = 0. 0, md_feature_a... --- ### matlantis_features.features.md.post_features.emd_viscosity - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-emd_viscosity/ PostFeatures PostEMDViscosityFeature The matlantis-feature for calculating the viscosity and related properties, using the equilibrium MD trajectory. FeatureResults PostEMDViscosityFeatureResult(... ) A dataclass for result of PostEMDViscosityFeature... --- ### matlantis_features.features.md.post_features.emd_viscosity.PostEMDViscosityFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-emd_viscosity-postemdviscosityfeatureresult/ class matlantis_features. features. md. post_features. emd_viscosity. PostEMDViscosityFeatureResult(num_of_segments: int, viscosity: Dict], viscosity_std: Dict], time: ndarray, acf_segment: ndarray, acf_avg: ndarray, vis_segment: ndarray, vis_avg: nd... --- ### matlantis_features.features.md.post_features.emd_viscosity.PostEMDViscosityFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-emd_viscosity-postemdviscosityfeature/ class matlantis_features. features. md. post_features. emd_viscosity. PostEMDViscosityFeature# Bases: FeatureBase The matlantis-feature for calculating the viscosity and related properties, using the equilibrium MD trajectory. References This impleme... --- ### matlantis_features.features.md.post_features.emd_viscosity.PostEMDViscosity - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-emd_viscosity-postemdviscosity/ class matlantis_features. features. md. post_features. emd_viscosity. PostEMDViscosity# Bases: PostEMDViscosityFeature The old version of PostEMDViscosityFeature. This class is deprecated. Please use PostEMDViscosityFeature instead. Methods __init__ ... --- ### matlantis_features.features.md.post_features.diffusion - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-diffusion/ PostFeatures OldPostMDDiffusionFeature The matlantis-feature for calculating the diffusion coefficient using the MD trajectory. PostMDDiffusionFeature The matlantis-feature for calculating the diffusion coefficient using the MD trajectory. FeatureRes... --- ### matlantis_features.features.md.post_features.diffusion.get_msd - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-diffusion-get_msd/ matlantis_features. features. md. post_features. diffusion. get_msd(positions_array: ndarray, masses: ndarray, element_indices: OrderedDict, com_indices: Optional]] = None, direction: Optional = None, method: str = 'normal') → Tuple]# Calculate the m... --- ### matlantis_features.features.md.post_features.diffusion.fit_diffusion_coefficients - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-diffusion-fit_diffusion_coefficients/ matlantis_features. features. md. post_features. diffusion. fit_diffusion_coefficients(time: ndarray, msd: ndarray, dimensions: int = 1) → Tuple# Obtain the diffusion coefficient from fitting the time and the mean squared displacement. Parameters tim... --- ### matlantis_features.features.md.post_features.diffusion.PostMDDiffusionFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-diffusion-postmddiffusionfeatureresult/ class matlantis_features. features. md. post_features. diffusion. PostMDDiffusionFeatureResult(diffusion_coefficient: Dict], diffusion_coefficient_std: Dict], diffusion_coefficient_molecule: Dict], diffusion_coefficient_molecule_std: Dict], mean_squa... --- ### matlantis_features.features.md.post_features.diffusion.PostMDDiffusionFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-diffusion-postmddiffusionfeature/ class matlantis_features. features. md. post_features. diffusion. PostMDDiffusionFeature# Bases: FeatureBase The matlantis-feature for calculating the diffusion coefficient using the MD trajectory. Note The breaking change is made in PostMDDiffusionF... --- ### matlantis_features.features.md.post_features.diffusion.OldPostMDDiffusionFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-diffusion-oldpostmddiffusionfeatureresult/ class matlantis_features. features. md. post_features. diffusion. OldPostMDDiffusionFeatureResult(diffusion_coefficient: Dict], diffusion_coefficient_std: Dict], mean_squared_displacement: Dict, timestep: float, init_time: float, stride: int, number_... --- ### matlantis_features.features.md.post_features.diffusion.OldPostMDDiffusionFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-post_features-diffusion-oldpostmddiffusionfeature/ class matlantis_features. features. md. post_features. diffusion. OldPostMDDiffusionFeature# Bases: FeatureBase The matlantis-feature for calculating the diffusion coefficient using the MD trajectory. Methods __init__ Initialize an instance. __call__... --- ### matlantis_features.features.md.md_system_base - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md_system_base/ Classes MDSystemBase Base class for the simulation system. previous matlantis_features. features. md. md_simulation_base. MDSimulationBase next matlantis_features. features. md. md_system_base. MDSystemBase --- ### matlantis_features.features.md.md_system_base.MDSystemBase - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md_system_base-mdsystembase/ class matlantis_features. features. md. md_system_base. MDSystemBase# Bases: object Base class for the simulation system. Methods __init__ __init__# previous matlantis_features. features. md. md_system_base next matlantis_features. features. md. post... --- ### matlantis_features.features.md.md_simulation_base - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md_simulation_base/ Classes MDSimulationBase Base class for MD simulator. previous matlantis_features. features. md. md_integrator_base. MDIntegratorBase next matlantis_features. features. md. md_simulation_base. MDSimulationBase --- ### matlantis_features.features.md.md_simulation_base.MDSimulationBase - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md_simulation_base-mdsimulationbase/ class matlantis_features. features. md. md_simulation_base. MDSimulationBase# Bases: object Base class for MD simulator. Methods __init__ run(n_run_steps) Run the MD simulation. __init__# run(n_run_steps: int) → None# Run the MD simulation. Parameter... --- ### matlantis_features.features.md.md_integrator_base - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md_integrator_base/ Classes MDIntegratorBase(timestep) Base class for md integrator. previous matlantis_features. features. md. md_extensions. TemperatureScheduler next matlantis_features. features. md. md_integrator_base. MDIntegratorBase --- ### matlantis_features.features.md.md_integrator_base.MDIntegratorBase - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md_integrator_base-mdintegratorbase/ class matlantis_features. features. md. md_integrator_base. MDIntegratorBase(timestep: float)# Bases: object Base class for md integrator. Methods __init__(timestep) Initialize an instance. set_temperature(value) Set the target temperature of integra... --- ### matlantis_features.features.md.md_extensions - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md_extensions/ Classes DeformScheduler(final, num_total_steps) Linear cell shape scheduler extension. MDExtensionBase Base class for the MD extension. TemperatureScheduler(start_value, end_value, ... ) Linear temperature scheduler exteisnon. previous matlantis_feat... --- ### matlantis_features.features.md.md_extensions.TemperatureScheduler - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md_extensions-temperaturescheduler/ class matlantis_features. features. md. md_extensions. TemperatureScheduler(start_value: float, end_value: float, num_total_steps: int)# Bases: MDExtensionBase Linear temperature scheduler exteisnon. This extension linearly change the temperature of ... --- ### matlantis_features.features.md.md_extensions.MDExtensionBase - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md_extensions-mdextensionbase/ class matlantis_features. features. md. md_extensions. MDExtensionBase# Bases: object Base class for the MD extension. Methods __init__ __call__(system, integrator) Call the MD extension. __init__# __call__(system: ASEMDSystem, integrator: MDIntegrat... --- ### matlantis_features.features.md.md_extensions.DeformScheduler - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md_extensions-deformscheduler/ class matlantis_features. features. md. md_extensions. DeformScheduler(final: ndarray, num_total_steps: int)# Bases: MDExtensionBase Linear cell shape scheduler extension. Methods __init__(final, num_total_steps) Create linear cell shape scheduler. _... --- ### matlantis_features.features.md.md - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md/ Features MDFeature(integrator, n_run) The matlantis-feature for molecular dynamics simulation. FeatureResults MDFeatureResult A dataclass for result of MDFeature. previous matlantis_features. features. md. ase_simulation. ASETrajWriter next matlantis... --- ### matlantis_features.features.md.md.MDFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md-mdfeatureresult/ class matlantis_features. features. md. md. MDFeatureResult(traj_path: Optional = None, checkpoint_path: Optional = None, temp_dir: Optional = None)# Bases: object A dataclass for result of MDFeature. Methods __init__ from_traj_obj(traj_file_name) Ge... --- ### matlantis_features.features.md.md.MDFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-md-mdfeature/ class matlantis_features. features. md. md. MDFeature(integrator: MDIntegratorBase, n_run: int, checkpoint_file_name: Optional = None, checkpoint_freq: Optional = 10, traj_file_name: Optional = None, traj_freq: Optional = 1, traj_props: Optional] = N... --- ### matlantis_features.features.md.ase_simulation - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_simulation/ Classes ASECheckpoint(file_name) Checkpoint extension for resuming the ASE MD simulation. ASESimulation(system, integrator) MD Simulation object using ASE MD backend. ASETrajWriter(file_name, write_mode, props) ASE's trajectory writer extension. prev... --- ### matlantis_features.features.md.ase_simulation.ASETrajWriter - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_simulation-asetrajwriter/ class matlantis_features. features. md. ase_simulation. ASETrajWriter(file_name: str, write_mode: str, props: List, save_init_frame: bool = False)# Bases: MDExtensionBase ASE’s trajectory writer extension. Methods __init__(file_name, write_mode, prop... --- ### matlantis_features.features.md.ase_simulation.ASESimulation - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_simulation-asesimulation/ class matlantis_features. features. md. ase_simulation. ASESimulation(system: MDSystemBase, integrator: MDIntegratorBase, estimator_fn: Optional, Estimator]] = None)# Bases: MDSimulationBase MD Simulation object using ASE MD backend. Methods __init__... --- ### matlantis_features.features.md.ase_simulation.ASECheckpoint - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_simulation-asecheckpoint/ class matlantis_features. features. md. ase_simulation. ASECheckpoint(file_name: str)# Bases: MDExtensionBase Checkpoint extension for resuming the ASE MD simulation. Methods __init__(file_name) Create checkpoint extension for resuming the ASE MD sim... --- ### matlantis_features.features.md.ase_md_system - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_md_system/ Classes ASEMDState(system_state, integrator_state) Serializable MD simulation's state class. ASEMDSystem(atoms) MD System using ASE backend. previous matlantis_features. features. md. ase_integrators. VelocityVerletIntegrator next matlantis_features.... --- ### matlantis_features.features.md.ase_md_system.ASEMDSystem - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_md_system-asemdsystem/ class matlantis_features. features. md. ase_md_system. ASEMDSystem(atoms: Union, step: int = 0, time: float = 0. 0)# Bases: MDSystemBase MD System using ASE backend. Methods __init__(atoms) Create MD System using ASE backend. init_temperature(tempera... --- ### matlantis_features.features.md.ase_md_system.ASEMDState - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_md_system-asemdstate/ class matlantis_features. features. md. ase_md_system. ASEMDState(system_state: Dict, integrator_state: Dict)# Bases: object Serializable MD simulation’s state class. Methods __init__(system_state, integrator_state) Create the MD state object. from_f... --- ### matlantis_features.features.md.ase_integrators - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_integrators/ Classes ASEIntegrator(get_dynamics_fn, timestep) Base class for the integrators using ASE backend. AndersenIntegrator(timestep, temperature) Andersen thermostat integrator generating NVT ensemble, using the ASE backend. LangevinIntegrator(timestep, t... --- ### matlantis_features.features.md.ase_integrators.VelocityVerletIntegrator - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_integrators-velocityverletintegrator/ class matlantis_features. features. md. ase_integrators. VelocityVerletIntegrator(timestep: float)# Bases: ASEIntegrator Velocity Verlet integrator using ASE backend. Methods __init__(timestep) Create a Velocity Verlet integrator. create_ase_dynamics... --- ### matlantis_features.features.md.ase_integrators.NVTBerendsenIntegrator - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_integrators-nvtberendsenintegrator/ class matlantis_features. features. md. ase_integrators. NVTBerendsenIntegrator(timestep: float, temperature: float, taut: float = 500, fixcm: bool = True)# Bases: ASEIntegrator Berendsen thermostat integrator generating NVT ensemble, using the ASE b... --- ### matlantis_features.features.md.ase_integrators.NPTIntegrator - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_integrators-nptintegrator/ class matlantis_features. features. md. ase_integrators. NPTIntegrator(timestep: float, temperature: float, pressure: float, ttime: float, pfactor: float, mask: Optional = None, hydrostatic_strain: bool = False)# Bases: ASEIntegrator Nose-Hoover/Parr... --- ### matlantis_features.features.md.ase_integrators.NPTBerendsenIntegrator - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_integrators-nptberendsenintegrator/ class matlantis_features. features. md. ase_integrators. NPTBerendsenIntegrator(timestep: float, temperature: float, pressure: float, taut: float = 500, taup: float = 1000, compressibility: float = 67. 2, fixcm: bool = True)# Bases: ASEIntegrator Ber... --- ### matlantis_features.features.md.ase_integrators.LangevinIntegrator - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_integrators-langevinintegrator/ class matlantis_features. features. md. ase_integrators. LangevinIntegrator(timestep: float, temperature: float, friction: float = 0. 1, fixcm: bool = True, random_seed: int = 0)# Bases: ASEIntegrator Langevin dynamics integrator generating NVT ensem... --- ### matlantis_features.features.md.ase_integrators.AndersenIntegrator - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_integrators-andersenintegrator/ class matlantis_features. features. md. ase_integrators. AndersenIntegrator(timestep: float, temperature: float, andersen_prob: float = 0. 01, fixcm: bool = True, random_seed: int = 0)# Bases: ASEIntegrator Andersen thermostat integrator generating N... --- ### matlantis_features.features.md.ase_integrators.ASEIntegrator - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-md-ase_integrators-aseintegrator/ class matlantis_features. features. md. ase_integrators. ASEIntegrator(get_dynamics_fn: Callable, Dynamics], timestep: float)# Bases: MDIntegratorBase Base class for the integrators using ASE backend. Methods __init__(get_dynamics_fn, timestep) Initi... --- ### matlantis_features.features.elasticity.utils.voigt_to_ij - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-utils-voigt_to_ij/ matlantis_features. features. elasticity. utils. voigt_to_ij(voigt: int) → Tuple# Convert Voigt notation to 3x3 matrix indices. Parameters voigt (int) – Voigt index (0-5). Returns 2D matrix indices. Return type tuple previous matlantis_features. feat... --- ### matlantis_features.features.elasticity.utils.to_unit_vec - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-utils-to_unit_vec/ matlantis_features. features. elasticity. utils. to_unit_vec(a: ndarray) → ndarray# Normalize the 3D vector. Parameters a (np. ndarray) – Input 3D vector of (3,) shape. Returns Normarized 3D vector. Return type np. ndarray previous matlantis_features... --- ### matlantis_features.features.elasticity.utils.swap_ij - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-utils-swap_ij/ matlantis_features. features. elasticity. utils. swap_ij(ind: Tuple) → Tuple# Swap the first and second args. Parameters ind (tuple) – Input args. Returns Swapped args. Return type tuple previous matlantis_features. features. elasticity. utils. selec... --- ### matlantis_features.features.elasticity.utils.select - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-utils-select/ matlantis_features. features. elasticity. utils. select(cond: bool, value_for_true: _T, value_for_false: _T) → _T# Select 2nd or 3rd arg’s value depending on the cond arg. Parameters cond (bool) – Conditional value. value_for_true (_T) – Value if con... --- ### matlantis_features.features.elasticity.utils.map2d - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-utils-map2d/ matlantis_features. features. elasticity. utils. map2d(data: List], func: Callable, _U]) → List]# Apply function to each element in the 2D list. Parameters data (list]) – Target 2D list. func (_T -> _U) – function object to apply. Returns Resulting 2... --- ### matlantis_features.features.elasticity.utils.is_voigt_diag - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-utils-is_voigt_diag/ matlantis_features. features. elasticity. utils. is_voigt_diag(vix: int) → bool# Check the Voigt index is diagonal element. Parameters vix (int) – Voigt index to be checked. Returns True if the index indicates the diagonal element. Return type bool p... --- ### matlantis_features.features.elasticity.utils.ij_to_voigt - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-utils-ij_to_voigt/ matlantis_features. features. elasticity. utils. ij_to_voigt(i: int, j: int) → int# Convert 3x3 matrix indices to Voigt notation. Parameters i (int) – Matrix index (0-3). j (int) – Matrix index (0-3). Returns Voigt index. Return type int previous mat... --- ### matlantis_features.features.elasticity.utils - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-utils/ Functions get_symmetry_lattice(atoms) Rotate the structure to certain oritentation to get the irreducible elastic tensor. ij_to_voigt(i, j) Convert 3x3 matrix indices to Voigt notation. is_voigt_diag(vix) Check the Voigt index is diagonal element. ma... --- ### matlantis_features.features.elasticity.utils.get_symmetry_lattice - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-utils-get_symmetry_lattice/ matlantis_features. features. elasticity. utils. get_symmetry_lattice(atoms: Atoms) → Atoms# Rotate the structure to certain oritentation to get the irreducible elastic tensor. Parameters atoms (ASEAtoms) – The input atoms. Returns The atoms after ro... --- ### matlantis_features.features.elasticity.tensors - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-tensors/ Classes DeformTensor(strain_matrix) Deformation tensor object. DeformTensorList(data) Tensor list object for the deformation tensors. StrainTensor(vix, strain) Strain tensor object. StrainTensorList(data) Tensor list object for the strain tensors. St... --- ### matlantis_features.features.elasticity.tensors.StressTensorList - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-tensors-stresstensorlist/ class matlantis_features. features. elasticity. tensors. StressTensorList(data: List])# Bases: object Tensor list object for the stress. Methods __init__(data) Initialize an instance. get_samples(vi, vj) Get the stress sample list for the fitting cal... --- ### matlantis_features.features.elasticity.tensors.StressTensor - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-tensors-stresstensor/ class matlantis_features. features. elasticity. tensors. StressTensor(stress: ndarray)# Bases: _TensorVoigt Stress tensor object. Methods __init__(stress) Initialize an instance. get_by_voigt(vix) Get tensor element by voigt index. set_by_voigt(vix, ... --- ### matlantis_features.features.elasticity.tensors.StrainTensorList - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-tensors-straintensorlist/ class matlantis_features. features. elasticity. tensors. StrainTensorList(data: List])# Bases: object Tensor list object for the strain tensors. Methods __init__(data) Initialize an instance. from_strains(diagonal_strains, ... ) Create StrainTensorLi... --- ### matlantis_features.features.elasticity.tensors.StrainTensor - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-tensors-straintensor/ class matlantis_features. features. elasticity. tensors. StrainTensor(vix: int, strain: float)# Bases: _Tensor3x3 Strain tensor object. Methods __init__(vix, strain) Initialize an instance. get_by_voigt(vix) Get tensor element by voigt index. set_by_... --- ### matlantis_features.features.elasticity.tensors.DeformTensorList - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-tensors-deformtensorlist/ class matlantis_features. features. elasticity. tensors. DeformTensorList(data: List])# Bases: object Tensor list object for the deformation tensors. Methods __init__(data) Initialize an instance. from_strain_tensors(strain_list) Create deform tensor... --- ### matlantis_features.features.elasticity.tensors.DeformTensor - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-tensors-deformtensor/ class matlantis_features. features. elasticity. tensors. DeformTensor(strain_matrix: StrainTensor)# Bases: _Tensor3x3 Deformation tensor object. Methods __init__(strain_matrix) Initialize an instance. get_by_voigt(vix) Get tensor element by voigt ind... --- ### matlantis_features.features.elasticity.elastic_tensor.stress_from_deform - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-elastic_tensor-stress_from_deform/ matlantis_features. features. elasticity. elastic_tensor. stress_from_deform(dmat: DeformTensor, atoms: Atoms, opt_fn: Callable, Atoms], show_logger: bool, pbar: Optional, estimator_fn: Optional, Estimator]] = None) → StressTensor# Calculate the stre... --- ### matlantis_features.features.elasticity.elastic_tensor.make_deformed_atoms - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-elastic_tensor-make_deformed_atoms/ matlantis_features. features. elasticity. elastic_tensor. make_deformed_atoms(atoms: Atoms, dmat: DeformTensor) → Atoms# Create deformed Atoms object by deformation tensor. Parameters atoms (Atoms) – Input atoms. dmat (DeformTensor) – Deformation ten... --- ### matlantis_features.features.elasticity.elastic_tensor - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-elastic_tensor/ Features ElasticTensorFeature(diagonal_strains, ... ) The matlantis-feature for calculating the elastic tensor for the specified atoms, by applying the specified strain. Classes ElasticTensor(stress_data, strain_data) Elastic tensor object calculated... --- ### matlantis_features.features.elasticity.elastic_tensor.ElasticTensorFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-elastic_tensor-elastictensorfeature/ class matlantis_features. features. elasticity. elastic_tensor. ElasticTensorFeature(diagonal_strains: List, off_diagonal_strains: List, optimizer: ASEOptFeature, check_linear_elems: Optional]] = None, zero_tol: float = 0. 001, show_progress_bar: boo... --- ### matlantis_features.features.elasticity.elastic_tensor.ElasticTensor - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-elastic_tensor-elastictensor/ class matlantis_features. features. elasticity. elastic_tensor. ElasticTensor(stress_data: ndarray, strain_data: ndarray)# Bases: object Elastic tensor object calculated from the stress-strain relation. Methods __init__(stress_data, strain_data) Init... --- ### matlantis_features.features.elasticity.elastic_properties - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-elastic_properties/ PostFeatures PostElasticPropertiesFeature The matlantis-feature for calculating elastic properties. Classes ElasticProperties(data) Elastic properties. Functions expand_units(atom_unit_pressure) Expand pressure units. previous matlantis_features. fea... --- ### matlantis_features.features.elasticity.elastic_properties.expand_units - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-elastic_properties-expand_units/ matlantis_features. features. elasticity. elastic_properties. expand_units(atom_unit_pressure: float) → Dict# Expand pressure units. Parameters atom_unit_pressure (float) – Input pressure results in GPa unit. Returns Expanded result. Return type Pres... --- ### matlantis_features.features.elasticity.elastic_properties.PostElasticPropertiesFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-elastic_properties-postelasticpropertiesfeature/ class matlantis_features. features. elasticity. elastic_properties. PostElasticPropertiesFeature# Bases: FeatureBase The matlantis-feature for calculating elastic properties. Including bulk modulus, shear modulus, Young’s modulus, poisson ratio etc. ... --- ### matlantis_features.features.elasticity.elastic_properties.ElasticProperties - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-elastic_properties-elasticproperties/ class matlantis_features. features. elasticity. elastic_properties. ElasticProperties(data: ndarray)# Bases: object Elastic properties. Methods __init__(data) Initialize an instance. from_elastic_tensor(elastic_tensor) Create elastic properties objec... --- ### matlantis_features.features.elasticity.complex_elastic_feature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-complex_elastic_feature/ Features ComplexElasticFeature(run_ase_opt_feature, ... ) The matlantis-feature for calculating elasticity related properties. FeatureResults ComplexElasticFeatureResult(... ) A dataclass for result of ComplexElasticFeature. previous Elasticity Featu... --- ### matlantis_features.features.elasticity.complex_elastic_feature.ComplexElasticFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-complex_elastic_feature-complexelasticfeatureresult/ class matlantis_features. features. elasticity. complex_elastic_feature. ComplexElasticFeatureResult(run_opt_feature_result: OptFeatureResult, elastic_tensor: ElasticTensor, elastic_properties: ElasticProperties)# Bases: object A dataclass for result... --- ### matlantis_features.features.elasticity.complex_elastic_feature.ComplexElasticFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-elasticity-complex_elastic_feature-complexelasticfeature/ class matlantis_features. features. elasticity. complex_elastic_feature. ComplexElasticFeature(run_ase_opt_feature: ASEOptFeature, run_elastic_tensor_feature: ElasticTensorFeature, post_elastic_feature: PostElasticPropertiesFeature)# Bases: FeatureBa... --- ### matlantis_features.features.common.vibration - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-vibration/ Features VibrationFeature The matlantis-feature for calculating molecular vibration. FeatureResults VibrationFeatureResult(atoms, indices, ... ) A dataclass for result of VibrationFeature. Classes FastVibrations The class for calculating the force co... --- ### matlantis_features.features.common.vibration.VibrationFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-vibration-vibrationfeatureresult/ class matlantis_features. features. common. vibration. VibrationFeatureResult(atoms: MatlantisAtoms, indices: Optional], delta: float, nfree: int, method: str, direction: str, all_forces: ndarray, force_constant: ndarray, frequencies: ndarray, image_... --- ### matlantis_features.features.common.vibration.VibrationFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-vibration-vibrationfeature/ class matlantis_features. features. common. vibration. VibrationFeature(delta: float = 0. 01, nfree: int = 2, method: str = 'standard', direction: str = 'central', show_progress_bar: bool = False, tqdm_options: Optional] = None, show_logger: bool = F... --- ### matlantis_features.features.common.vibration.FastVibrationsResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-vibration-fastvibrationsresult/ class matlantis_features. features. common. vibration. FastVibrationsResult(H: ndarray, all_forces: ndarray, frequencies: ndarray, mode: ndarray, zero_point_energy: float)# Bases: object A dataclass for result of FastVibration. Methods __init__(H, al... --- ### matlantis_features.features.common.vibration.FastVibrations - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-vibration-fastvibrations/ class matlantis_features. features. common. vibration. FastVibrations(delta: float = 0. 01, nfree: int = 2, method: str = 'standard', direction: str = 'central', show_progress_bar: bool = False, tqdm_options: Optional] = None, show_logger: bool = Fal... --- ### matlantis_features.features.common.opt - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt/ Features ASEOptFeature(get_optimizer) The matlantis-feature that wraps around an ASE Optimizer object. BFGSASEOptFeature The matlantis-feature that uses the ASE implementation of the BFGS algorithm. BFGSLineSearchASEOptFeature The matlantis-feature t... --- ### matlantis_features.features.common.opt.OptFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt-optfeatureresult/ class matlantis_features. features. common. opt. OptFeatureResult(feature: OptFeatureBase, call_params: Dict, output: OptFeatureOutput, calculator_info: Optional], version_info: Dict, user_info: Dict)# Bases: FeatureBaseResult Class with the results ... --- ### matlantis_features.features.common.opt.OptFeatureOutput - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt-optfeatureoutput/ class matlantis_features. features. common. opt. OptFeatureOutput(atoms: MatlantisAtoms, converged: bool, steps: int, energy_log: List, force_log: List, description: str)# Bases: FeatureBaseOutput Class containing the outputs for results of various o... --- ### matlantis_features.features.common.opt.OptFeatureBase - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt-optfeaturebase/ class matlantis_features. features. common. opt. OptFeatureBase# Bases: FeatureBase Template base class for optimizer features. This class is inherited by other optimizer features, and not intended to be used directly. Methods __init__ Initialize an ... --- ### matlantis_features.features.common.opt.MDMinASEOptFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt-mdminaseoptfeature/ class matlantis_features. features. common. opt. MDMinASEOptFeature(n_run: int = 200, fmax: float = 0. 01, attach_methods: Optional, None], int]]] = None, show_progress_bar: bool = False, tqdm_options: Optional] = None, show_logger: bool = False, log... --- ### matlantis_features.features.common.opt.LBFGSLineSearchASEOptFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt-lbfgslinesearchaseoptfeature/ class matlantis_features. features. common. opt. LBFGSLineSearchASEOptFeature(n_run: int = 200, fmax: float = 0. 01, attach_methods: Optional, None], int]]] = None, show_progress_bar: bool = False, tqdm_options: Optional] = None, show_logger: bool = ... --- ### matlantis_features.features.common.opt.LBFGSASEOptFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt-lbfgsaseoptfeature/ class matlantis_features. features. common. opt. LBFGSASEOptFeature(n_run: int = 200, fmax: float = 0. 01, attach_methods: Optional, None], int]]] = None, show_progress_bar: bool = False, tqdm_options: Optional] = None, show_logger: bool = False, log... --- ### matlantis_features.features.common.opt.FireLBFGSASEOptFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt-firelbfgsaseoptfeature/ class matlantis_features. features. common. opt. FireLBFGSASEOptFeature(n_run: int = 200, fmax: float = 0. 01, switch: float = 0. 05, switch_decrease_rate: float = 0. 9, switch_patience_fire: int = 10, switch_patience_lbfgs: int = 10, attach_methods:... --- ### matlantis_features.features.common.opt.FireASEOptFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt-fireaseoptfeature/ class matlantis_features. features. common. opt. FireASEOptFeature(n_run: int = 200, fmax: float = 0. 01, attach_methods: Optional, None], int]]] = None, show_progress_bar: bool = False, tqdm_options: Optional] = None, show_logger: bool = False, logg... --- ### matlantis_features.features.common.opt.BFGSLineSearchASEOptFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt-bfgslinesearchaseoptfeature/ class matlantis_features. features. common. opt. BFGSLineSearchASEOptFeature(n_run: int = 200, fmax: float = 0. 01, attach_methods: Optional, None], int]]] = None, show_progress_bar: bool = False, tqdm_options: Optional] = None, show_logger: bool = F... --- ### matlantis_features.features.common.opt.BFGSASEOptFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt-bfgsaseoptfeature/ class matlantis_features. features. common. opt. BFGSASEOptFeature(n_run: int = 200, fmax: float = 0. 01, attach_methods: Optional, None], int]]] = None, show_progress_bar: bool = False, tqdm_options: Optional] = None, show_logger: bool = False, logg... --- ### matlantis_features.features.common.opt.ASEOptFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-opt-aseoptfeature/ class matlantis_features. features. common. opt. ASEOptFeature(get_optimizer: Callable, Optimizer], n_run: int = 200, fmax: float = 0. 001, attach_methods: Optional, None], int]]] = None, show_progress_bar: bool = False, tqdm_options: Optional] = Non... --- ### matlantis_features.features.common.neb - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-neb/ Features NEBFeature(optimizer) The matlantis-feature to run nudged elastic band (NEB) calculation. FeatureResults NEBFeatureResult(feature, call_params, ... ) A dataclass for result of NEBFeature. Classes NEBFeatureOutput(neb_images, converged, ... )... --- ### matlantis_features.features.common.neb.NEBFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-neb-nebfeatureresult/ class matlantis_features. features. common. neb. NEBFeatureResult(feature: NEBFeature, call_params: Dict, output: NEBFeatureOutput, calculator_info: Optional], version_info: Dict, user_info: Dict)# Bases: FeatureBaseResult A dataclass for result of N... --- ### matlantis_features.features.common.neb.NEBFeatureOutput - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-neb-nebfeatureoutput/ class matlantis_features. features. common. neb. NEBFeatureOutput(neb_images: List, converged: bool, steps: int, energy_log: List], force_log: List])# Bases: FeatureBaseOutput A dataclass for result output of NEBFeature. Methods __init__(neb_images, ... --- ### matlantis_features.features.common.neb.NEBFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-neb-nebfeature/ class matlantis_features. features. common. neb. NEBFeature(optimizer: ASEOptFeature, n_images: int = 5, k: float = 0. 1, climb: bool = False, method: str = 'aseneb', idpp: bool = False)# Bases: FeatureBase The matlantis-feature to run nudged elastic... --- ### matlantis_features.features.common.hessian - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-hessian/ Features HessianFeature The matlantis-feature for calculating molecular vibration. FeatureResults HessianFeatureResult(atoms, indices, delta, ... ) A dataclass for result of HessianFeature. previous Hessian Features next matlantis_features. features.... --- ### matlantis_features.features.common.hessian.HessianFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-hessian-hessianfeatureresult/ class matlantis_features. features. common. hessian. HessianFeatureResult(atoms: MatlantisAtoms, indices: Optional], delta: float, nfree: int, method: str, direction: str, H: ndarray)# Bases: object A dataclass for result of HessianFeature. Methods _... --- ### matlantis_features.features.common.hessian.HessianFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-hessian-hessianfeature/ class matlantis_features. features. common. hessian. HessianFeature(delta: float = 0. 01, nfree: int = 2, method: str = 'standard', direction: str = 'central', show_progress_bar: bool = False, tqdm_options: Optional] = None, show_logger: bool = False... --- ### matlantis_features.features.common.gas_thermo - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-gas_thermo/ PostFeatures PostVibrationGasThermoFeature The matlantis-feature for calculating the thermal property of gas molecule from the molecular vibration. FeatureResults PostVibrationGasThermoFeatureResult(... ) A dataclass for result of PostVibrationGasThe... --- ### matlantis_features.features.common.gas_thermo.PostVibrationGasThermoFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-gas_thermo-postvibrationgasthermofeatureresult/ class matlantis_features. features. common. gas_thermo. PostVibrationGasThermoFeatureResult(temperature: Dict], pressure: Dict], zero_point_energy: float, enthalpy: Dict], entropy: Dict], gibbs_free_energy: Dict])# Bases: object A dataclass for resul... --- ### matlantis_features.features.common.gas_thermo.PostVibrationGasThermoFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-gas_thermo-postvibrationgasthermofeature/ class matlantis_features. features. common. gas_thermo. PostVibrationGasThermoFeature# Bases: FeatureBase The matlantis-feature for calculating the thermal property of gas molecule from the molecular vibration. The ideal-gas-approximation is used. Re... --- ### matlantis_features.features.common.gas_formation_enthalpy - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-gas_formation_enthalpy/ Features ComplexGasFormationEnthalpyFeature(... ) The matlantis-feature for calculating gas formation enthalpy. GasStandardFormationEnthalpyFeature(... ) The matlantis-feature for calculating standard formation enthalpy of gas molecule. FeatureResult... --- ### matlantis_features.features.common.gas_formation_enthalpy.GasStandardFormationEnthalpyFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-gas_formation_enthalpy-gasstandardformationenthalpyfeatureresult/ class matlantis_features. features. common. gas_formation_enthalpy. GasStandardFormationEnthalpyFeatureResult(standard_formation_enthalpy: Dict])# Bases: object A dataclass for result of GasStandardFormationEnthalpyFeature. Methods __init__(standard_... --- ### matlantis_features.features.common.gas_formation_enthalpy.GasStandardFormationEnthalpyFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-gas_formation_enthalpy-gasstandardformationenthalpyfeature/ class matlantis_features. features. common. gas_formation_enthalpy. GasStandardFormationEnthalpyFeature(opt_feature: OptFeatureBase, vibration_feature: VibrationFeature)# Bases: FeatureBase The matlantis-feature for calculating standard formation ent... --- ### matlantis_features.features.common.gas_formation_enthalpy.ComplexGasFormationEnthalpyFeatureResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-gas_formation_enthalpy-complexgasformationenthalpyfeatureresult/ class matlantis_features. features. common. gas_formation_enthalpy. ComplexGasFormationEnthalpyFeatureResult(temperature: Dict], pressure: Dict], formation_enthalpy: Dict])# Bases: object A dataclass for result of ComplexFormationEnthalpyFeature. Met... --- ### matlantis_features.features.common.gas_formation_enthalpy.ComplexGasFormationEnthalpyFeature - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-common-gas_formation_enthalpy-complexgasformationenthalpyfeature/ class matlantis_features. features. common. gas_formation_enthalpy. ComplexGasFormationEnthalpyFeature(opt_feature: OptFeatureBase, vibration_feature: VibrationFeature)# Bases: FeatureBase The matlantis-feature for calculating gas formation enthalpy.... --- ### matlantis_features.features.base - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-base/ Classes FeatureBase The base of the matlantis features. FeatureBaseCaller(name, base, attr) The metaclass used in constructing the feature. FeatureBaseOutput The base of the matlantis features result output classes. FeatureBaseResult(feature, call_pa... --- ### matlantis_features.features.base.copy_to_child_conversion - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-base-copy_to_child_conversion/ matlantis_features. features. base. copy_to_child_conversion(var: Any) → Any# Convert the input variables of the __call__ function of the feature. If the variable is ASEAtoms, the ASEAtoms will be copied and the attached calculator will be removed. P... --- ### matlantis_features.features.base.FeatureBaseResult - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-base-featurebaseresult/ class matlantis_features. features. base. FeatureBaseResult(feature: FeatureBase, call_params: Dict, output: FeatureBaseOutput, calculator_info: Optional], version_info: Dict, user_info: Dict)# Bases: object The base of the matlantis features result ... --- ### matlantis_features.features.base.FeatureBaseOutput - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-base-featurebaseoutput/ class matlantis_features. features. base. FeatureBaseOutput# Bases: object The base of the matlantis features result output classes. Methods __init__ from_dict(res) Construct a FeatureBaseOutput object from serialized dict. to_dict Dictionary represe... --- ### matlantis_features.features.base.FeatureBaseCaller - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-base-featurebasecaller/ class matlantis_features. features. base. FeatureBaseCaller(name: str, base: Any, attr: Any)# Bases: type The metaclass used in constructing the feature. Methods __init__(*args, **kwargs) __call__(*args, **kwargs) Call self as a function. call_decora... --- ### matlantis_features.features.base.FeatureBase - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-features-base-featurebase/ class matlantis_features. features. base. FeatureBase# Bases: object The base of the matlantis features. Methods __init__ Initialize an instance. attach_ctx Attach the feature to matlantis_features. utils. Context. check_estimator_fn(estimator_fn) Ch... --- ### matlantis_features.ase_ext.optimize - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-ase_ext-optimize/ Structure optimization. previous matlantis_features. ase_ext. optimize. FIRELBFGS next matlantis_features. utils --- ### matlantis_features.ase_ext.optimize.FIRELBFGS - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/matlantis-features-generated-matlantis_features-ase_ext-optimize-firelbfgs/ class matlantis_features. ase_ext. optimize. FIRELBFGS(atoms: Union, logfile: Optional = '-', trajectory: Optional = None, master: Optional = None, append_trajectory: bool = False, force_consistent: Optional = None, switch: float = 0. 05, switch_decr... --- ### Search - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-data-search/ - カテゴリー: About LightPFP Error Please activate JavaScript to enable the search functionality. Ctrl+K // Activate the search field on page load let searchInput = document. querySelector("form. bd-search input"); if (searchInput) { searchInput. focus; searchInput. select; cons... --- ### Search - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-search/ - カテゴリー: About LightPFP Error Please activate JavaScript to enable the search functionality. Ctrl+K // Activate the search field on page load let searchInput = document. querySelector("form. bd-search input"); if (searchInput) { searchInput. focus; searchInput. select; cons... --- ### 付録4: 並列実行のベンチマーク - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-light-pfp-appendix4/ - カテゴリー: About LightPFP この章では、並列実行のパフォーマンスに関するベンチマーク結果を示します。 ブックキーピングと並列実行ベンチマーク# LightPFPのExample modelとして提供しているモデル examplesv1alni3s を使用して、複数のジョブをjoblibライブラリを用いて並列に実行した際のパフォーマンスを比較しました。 本章で使用したベンチマークのコードの概要は以下の通りです。 import ase from ase. build import bulk from light_pfp_cli... --- ### 付録3: ブックキーピングのベンチマーク - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-light-pfp-appendix3/ - カテゴリー: About LightPFP 以下のベンチマークでは、Exmaplesで提示したモデルと、水（H2O）用にトレーニングされた追加のモデルを使用しました。 選択した原子構造のスーパーセルのサイズを増やして、さまざまな温度（300K、400K、1000K）でMDシミュレーションを実行しました。 固体および液体構造の両方でブックキーピングがどのように機能するかを示すために、これらの温度を選択しました。 LARGEサイズの事前学習モデルを使用してトレーニングされたモデルを使用すると、MDシミュレーション時間を約25-30％削減できる... --- ### 付録2: 事前学習済みモデルのベンチマーク結果 - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-light-pfp-appendix2/ - カテゴリー: About LightPFP ケース1: Ni3Al# データセットの準備 小規模データセット: 519構造 大規模データセット: 1987構造 LightPFPモデルの準備 例と同様に、3つのステージでモデルを訓練します。各ステージのエポック数はtotal_epoch/4, total_epoch/2, total_epoch/4です。 事前学習済みモデル ALL_ELEMENTS_LARGE_6 を用いて、スクラッチで訓練したモデルと、事前学習済みモデルからファインチューニングしたモデルを比較します。 合計エポック数は2... --- ### 付録1: 訓練用制御ファイルの高度な使用法 - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-light-pfp-appendix1/ - カテゴリー: About LightPFP 訓練用制御ファイルの全パラメータ# { "common_config": { "total_epoch": null, "batch_size": 128, "reload_model": null, "lr_scheduling": "linear_warmup", "max_energy": 1e38, "max_forces": 1e38 }, "mtp_config": { "model_version": "v1. 0", "pretrained_model": "ALL_ELEMEN... --- ### LightPFP について - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp/ - カテゴリー: About LightPFP 1. はじめに# 1. 1 LightPFP とは# LightPFPとはMatlantisのユーザーが目的の材料についての、軽量の機械学習ポテンシャルを作成するための機能です。 ほとんどの場合、このポテンシャルはPFPよりもパラメータ数が少ないので、シミュレーションを高速化でき、扱えるスケールも大きくなります。 Matlantisのプラットフォーム上でLightPFPを使用することで、データセットの収集・モデルの訓練・推論（原子シミュレーション）を実行することができます。 また量子化学計算より... --- ### Index - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-genindex/ - カテゴリー: About LightPFP --- ### Python Module Index - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-data-py-modindex/ - カテゴリー: About LightPFP l l light_pfp_data light_pfp_data. sample. crystal light_pfp_data. sample. custom light_pfp_data. utils. dataset --- ### Data - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-data-modules/ - カテゴリー: About LightPFP LightPFP Data Reference Sample crystal custom Utils dataset --- ### Utils - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-data-light_pfp_data-utils/ - カテゴリー: About LightPFP Module containing utility functions. dataset# This module contains the functions to create, maintain and analyze the training dataset. H5DatasetWriter(h5_file) A class to save the training structure and the corresponding potential energy, forces, and... --- ### Dataset - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-data-light_pfp_data-utils-dataset/ - カテゴリー: About LightPFP class light_pfp_data. utils. dataset. H5DatasetWriter(h5_file: Union, mode: str = 'copy')# Bases: object A class to save the training structure and the corresponding potential energy, forces, and stress into HDF5 files. add_item(model_version: str, c... --- ### Sample - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-data-light_pfp_data-sample/ - カテゴリー: About LightPFP Module containing main functionalities to make LightPFP database. crystal# This module contains the built-in methods to create a dataset from a initial structure. sample_md(input_structure, calculator, dataset) Generate structures by running MD simul... --- ### Custom - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-data-light_pfp_data-sample-custom/ - カテゴリー: About LightPFP light_pfp_data. sample. custom. atoms_to_dataset(atoms: Atoms, dataset: Union, model_version: str = '', calc_mode: str = '', extra_info: Optional] = None) → None# Save one ASE atoms into the dataset. Parameters atoms (Atoms) – The input ASE atoms. mo... --- ### Crystal - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-data-light_pfp_data-sample-crystal/ - カテゴリー: About LightPFP light_pfp_data. sample. crystal. sample_compress(input_structure: Atoms, calculator: Calculator, dataset: H5DatasetWriter, supercell: Tuple = (1, 1, 1), min_scale: float = 0. 95, max_scale: float = 1. 05, interval: float = 0. 01, opt: bool = False, m... --- ### LightPFP Data Reference - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-data-light_pfp_data/ - カテゴリー: About LightPFP Sample crystal custom Utils dataset previous Welcome to LightPFP Data documentation! next Sample --- ### Welcome to LightPFP Data documentation! - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-data/ - カテゴリー: About LightPFP LightPFP Data Reference Sample crystal custom Utils dataset Index Module Index next LightPFP Data Reference On this page Welcome to LightPFP Data documentation! Indices and tables --- ### Index - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-data-genindex/ - カテゴリー: About LightPFP A | C | D | G | H | L | M | N | R | S | T | U A add_item (light_pfp_data. utils. dataset. H5DatasetWriter method) atoms_to_dataset (in module light_pfp_data. sample. custom) C check_quality (in module light_pfp_data. utils. dataset) D dataset_dist_an... --- ### Search - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-client-search/ - カテゴリー: About LightPFP Error Please activate JavaScript to enable the search functionality. Ctrl+K // Activate the search field on page load let searchInput = document. querySelector("form. bd-search input"); if (searchInput) { searchInput. focus; searchInput. select; cons... --- ### Python Module Index - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-client-py-modindex/ - カテゴリー: About LightPFP l l light_pfp_client light_pfp_client. ase_calculator light_pfp_client. estimator light_pfp_client. estimator_fn light_pfp_client. exceptions --- ### Client - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-client-modules/ - カテゴリー: About LightPFP LightPFP Client Reference LightPFP Estimator Calculator Estimator_fn Utilities Messages Exceptions --- ### Utilities - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-client-light_pfp_client-utils/ - カテゴリー: About LightPFP Utility package. Messages# Utilities for LightPFP API messages. previous LightPFP next Exceptions On this page Messages --- ### LightPFP - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-client-light_pfp_client-light_pfp/ - カテゴリー: About LightPFP Estimator# class light_pfp_client. estimator. Estimator(model_id: str, book_keeping: bool = True, max_retries: int = 10, address: str = '')# Bases: object Estimator calculates the energy and related values (e. g. atomic forces) of given atomic struct... --- ### LightPFP Client Reference - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-client-light_pfp_client/ - カテゴリー: About LightPFP LightPFP Estimator Calculator Estimator_fn Utilities Messages Exceptions previous Welcome to LightPFP Client documentation! next LightPFP --- ### Exceptions - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-client-light_pfp_client-exceptions/ - カテゴリー: About LightPFP Exception classes are provided for LightPFP-related errors. exception light_pfp_client. exceptions. ConcurrentUseDetected# Bases: Exception exception light_pfp_client. exceptions. LightPFPAPIError(msg: str, context: LightPFPAPIErrorContext)# Bases: E... --- ### Welcome to LightPFP Client documentation! - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-client/ - カテゴリー: About LightPFP LightPFP Client Reference LightPFP Estimator Calculator Estimator_fn Utilities Messages Exceptions Index Module Index next LightPFP Client Reference On this page Welcome to LightPFP Client documentation! Indices and tables --- ### Search - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-client-html-search/ - カテゴリー: About LightPFP Error Please activate JavaScript to enable the search functionality. Ctrl+K // Activate the search field on page load let searchInput = document. querySelector("form. bd-search input"); if (searchInput) { searchInput. focus; searchInput. select; cons... --- ### Python Module Index - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-client-html-py-modindex/ - カテゴリー: About LightPFP l l light_pfp_client light_pfp_client. ase_calculator light_pfp_client. estimator light_pfp_client. estimator_fn light_pfp_client. exceptions --- ### Client - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-client-html-modules/ - カテゴリー: About LightPFP LightPFP Client Reference LightPFP Estimator Calculator Estimator_fn Utilities Messages Exceptions --- ### Utilities - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-client-html-light_pfp_client-utils/ - カテゴリー: About LightPFP Utility package. Messages# Utilities for LightPFP API messages. previous LightPFP next Exceptions On this page Messages --- ### LightPFP - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-client-html-light_pfp_client-light_pfp/ - カテゴリー: About LightPFP Estimator# class light_pfp_client. estimator. Estimator(model_id: str, book_keeping: bool = True, max_retries: int = 10, address: str = '')# Bases: object Estimator calculates the energy and related values (e. g. atomic forces) of given atomic struct... --- ### LightPFP Client Reference - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-client-html-light_pfp_client/ - カテゴリー: About LightPFP LightPFP Estimator Calculator Estimator_fn Utilities Messages Exceptions previous Welcome to LightPFP Client documentation! next LightPFP --- ### Exceptions - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-client-html-light_pfp_client-exceptions/ - カテゴリー: About LightPFP Exception classes are provided for LightPFP-related errors. exception light_pfp_client. exceptions. ConcurrentUseDetected# Bases: Exception exception light_pfp_client. exceptions. LightPFPAPIError(msg: str, context: LightPFPAPIErrorContext)# Bases: E... --- ### Welcome to LightPFP Client documentation! - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-client-html/ - カテゴリー: About LightPFP LightPFP Client Reference LightPFP Estimator Calculator Estimator_fn Utilities Messages Exceptions Index Module Index next LightPFP Client Reference On this page Welcome to LightPFP Client documentation! Indices and tables --- ### Index - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-client-html-genindex/ - カテゴリー: About LightPFP A | B | C | D | E | F | L | M | N | P | R | S | T A application_context (light_pfp_client. estimator. Estimator property) ASECalculator (class in light_pfp_client. ase_calculator) atomic_numbers (light_pfp_client. estimator. EstimatorSystem attribute... --- ### Index - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-client-genindex/ - カテゴリー: About LightPFP A | B | C | D | E | F | L | M | N | P | R | S | T A application_context (light_pfp_client. estimator. Estimator property) ASECalculator (class in light_pfp_client. ase_calculator) atomic_numbers (light_pfp_client. estimator. EstimatorSystem attribute... --- ### Search - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-autogen-search/ - カテゴリー: About LightPFP Error Please activate JavaScript to enable the search functionality. Ctrl+K // Activate the search field on page load let searchInput = document. querySelector("form. bd-search input"); if (searchInput) { searchInput. focus; searchInput. select; cons... --- ### Python Module Index - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-autogen-py-modindex/ - カテゴリー: About LightPFP l l light_pfp_autogen light_pfp_autogen. active_learning light_pfp_autogen. config light_pfp_autogen. context light_pfp_autogen. utils --- ### Autogen - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-autogen-modules/ - カテゴリー: About LightPFP LightPFP Autogen Reference Active Learning Config Context Utilities --- ### Utilities - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-autogen-light_pfp_autogen-utils/ - カテゴリー: About LightPFP light_pfp_autogen. utils. check_md_log(log_file: Path) → bool# Check the MD log file. If finished, return True. If not finished, return False. light_pfp_autogen. utils. check_model_accuracy(model_id: str) → Tuple# Check the accuracy of the model Retu... --- ### LightPFP Autogen Reference - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-autogen-light_pfp_autogen/ - カテゴリー: About LightPFP Active Learning Config Context Utilities previous Welcome to LightPFP Autogen documentation! next Active Learning --- ### Context - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-autogen-light_pfp_autogen-context/ - カテゴリー: About LightPFP class light_pfp_autogen. context. DataCollectionContext(md: Any, interval: int = 100, max_samples: Optional = None)# Bases: object The context manager for data collection. previous Config next Utilities --- ### Config - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-autogen-light_pfp_autogen-config/ - カテゴリー: About LightPFP class light_pfp_autogen. config. ActiveLearningConfig(*, task_name: str, init_dataset: Sequence], pfp_model_version: str, pfp_calc_mode: str, train_config: TrainConfig = None, training_time: float = 0. 5, work_dir: Union = None, sample_config: Sample... --- ### Active Learning - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-autogen-light_pfp_autogen-active_learning/ - カテゴリー: About LightPFP class light_pfp_autogen. active_learning. ActiveLearning(active_learning_config: ActiveLearningConfig)# Bases: object Interface for active learning in molecular dynamics (MD) simulations. clean_up_models(keep_final: bool = True) → None# initialize → ... --- ### Welcome to LightPFP Autogen documentation! - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-autogen/ - カテゴリー: About LightPFP LightPFP Autogen Reference Active Learning Config Context Utilities Index Module Index next LightPFP Autogen Reference On this page Welcome to LightPFP Autogen documentation! Indices and tables --- ### Index - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/light-pfp-autogen-genindex/ - カテゴリー: About LightPFP A | B | C | D | E | F | G | I | L | M | N | P | R | S | T | U | V | W A ActiveLearning (class in light_pfp_autogen. active_learning) ActiveLearningConfig (class in light_pfp_autogen. config) B batch_size (light_pfp_autogen. config. CommonConfig attri... --- ### DFT-D3補正に関するアップデート - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/d3-validation-versions-latest/ - カテゴリー: D3 Validation DFT-D3補正に関するアップデート 概要 背景 体積の再現性 吸着エネルギーの再現性 パラメータ変更による推論速度および扱える系のサイズの向上 参考文献 概要 v7. 0. 0以降のPFPで提供されるD3補正のパラメータを、以下のように変更しました cutoff_smoothingをnoneからpolyに変更 カットオフ距離を21 Åから14 Åに変更 パラメータ変更前後での有機物の体積と吸着エネルギーの変化を調べ、精度への悪影響がないことを確認しました 上記の変更によってPFP＋D3補正を用... --- ### DFT-D3補正の概要 - Published: 2025-06-23 - Modified: 2025-06-23 - URL: https://matlantis.com/ja/resources/technical-document/d3-description-versions-latest/ - カテゴリー: About DFT-D3 DFT-D3補正について Matlantisで使われるニューラルネットワークポテンシャル(NNP)であるPFPは、密度汎関数法(DFT)によって作られたデータセットのエネルギーを再現するように学習しています。DFTは幅広い物質に対して適用され、また成功を収めていますが、それでもいくつかの現象はDFTの近似を超えた効果と関係していることが知られています。基底状態を取り扱うDFTの枠組みで扱うことが比較的難しく、かつ一部のシミュレーションで無視できない効果をもたらすものとして分散力(Van der ... --- --- ## PFN Blog ### PFP を用いた結晶構造予測 - Published: 2025-04-22 - Modified: 2025-04-22 - URL: https://matlantis.com/ja/blog/pfp-%e3%82%92%e7%94%a8%e3%81%84%e3%81%9f%e7%b5%90%e6%99%b6%e6%a7%8b%e9%80%a0%e4%ba%88%e6%b8%ac/ この記事は先日 arXiv に投稿した論文 “Efficient Crystal Structure Prediction Using Genetic Algorithm and Universal Neural Network Potential” https://arxiv. org/abs/2503. 21201 に関するブログ記事です。 はじめに この論文では PFCC が提供する Matlantisᵀᴹ の基盤技術であり、PFN が開発する汎用ニューラルネットワークポテンシャル（Neu... --- ### PFPを用いた表面エネルギーのベンチマーク - Published: 2025-04-22 - Modified: 2025-04-22 - URL: https://matlantis.com/ja/blog/pfp%e3%82%92%e7%94%a8%e3%81%84%e3%81%9f%e8%a1%a8%e9%9d%a2%e3%82%a8%e3%83%8d%e3%83%ab%e3%82%ae%e3%83%bc%e3%81%ae%e3%83%99%e3%83%b3%e3%83%81%e3%83%9e%e3%83%bc%e3%82%af/ この記事は先日公開したブログBenchmark surface energies with PFPの日本語訳です。 はじめに DFT計算に匹敵する精度と、経験的ポテンシャルに匹敵するスケーラビリティを兼ね備えたポテンシャルとして機械学習ポテンシャル(Machine Learning Potential, MLP)が注目を集めています。近年では、元素によらずに様々な材料に適用可能な汎用機械学習ポテンシャル (Universal Machine Learning Potential, UMLP)の開... --- ### PFPを用いた格子熱伝導率計算 - Published: 2025-04-22 - Modified: 2025-04-22 - URL: https://matlantis.com/ja/blog/pfp%e3%82%92%e7%94%a8%e3%81%84%e3%81%9f%e6%a0%bc%e5%ad%90%e7%86%b1%e4%bc%9d%e5%b0%8e%e7%8e%87%e8%a8%88%e7%ae%97/ この記事は先日公開したMaterials Discovery に関するブログLattice thermal conductivity calculation with PFPの日本語訳です。 はじめに 機械学習の発展に伴い、DFT計算と同等の高精度とスケーラビリティの両立を目指した機械学習ポテンシャル(Machine Learning Potential, MLP)が活発に開発されています。特に、元素によらずに様々な材料に適用可能な汎用機械学習ポテンシャル(Universal Machine L... --- ### LightPFPの酵素反応への適用 - Published: 2025-04-22 - Modified: 2025-04-22 - URL: https://matlantis.com/ja/blog/lightpfp%e3%81%ae%e9%85%b5%e7%b4%a0%e5%8f%8d%e5%bf%9c%e3%81%b8%e3%81%ae%e9%81%a9%e7%94%a8/ 本記事は、2024年夏季インターンシッププログラムで勤務された大村拓登さんによる寄稿です。 はじめに 2024年夏季インターンシップに参加した、東京大学大学院農学生命科学研究科修士課程2年の大村拓登です。大学では、量子化学計算を用いた酵素触媒の反応機構の解析や、酵素に特化した機械学習ポテンシャルモデルの開発といった研究に取り組んでいます。 今回のインターンシップでは「LightPFPの酵素反応への適用」というテーマに取り組みました。本インターンシップで取り組んだのは、主に以下の2点です。 酵素反... --- ### スピン自由度を考慮したNeural Network Potentialの構築とcDFTを用いたデータセット作成 - Published: 2025-04-22 - Modified: 2025-04-22 - URL: https://matlantis.com/ja/blog/%e3%82%b9%e3%83%94%e3%83%b3%e8%87%aa%e7%94%b1%e5%ba%a6%e3%82%92%e8%80%83%e6%85%ae%e3%81%97%e3%81%9fneural-network-potential%e3%81%ae%e6%a7%8b%e7%af%89%e3%81%a8cdft%e3%82%92%e7%94%a8%e3%81%84%e3%81%9f/ 本記事は、2024年夏季インターンシッププログラムで勤務された畑中さん・沖上さんによる寄稿です。 0. はじめに はじめまして。2024年度夏季インターンシップに参加した東京大学博士課程2年の畑中樹人と沖上和希です。大学では、畑中は物質に対する有効的なスピン模型を第一原理的に構築するという研究、沖上はトポロジカル磁気構造などの特殊なスピン構造が現れるスピン模型を探索するという研究を行っています。 今回のインターンシップでは、原子位置 ({vec{r}_i}) の自由度に加えて、各原子が持っている... --- ### 深層学習用プロセッサーMN-Core 2を用いた分子動力学法による自由エネルギー計算の高速化 - Published: 2025-04-22 - Modified: 2025-04-22 - URL: https://matlantis.com/ja/blog/%e6%b7%b1%e5%b1%a4%e5%ad%a6%e7%bf%92%e7%94%a8%e3%83%97%e3%83%ad%e3%82%bb%e3%83%83%e3%82%b5%e3%83%bcmn-core-2%e3%82%92%e7%94%a8%e3%81%84%e3%81%9f%e5%88%86%e5%ad%90%e5%8b%95%e5%8a%9b%e5%ad%a6%e6%b3%95/ はじめに こんにちは！Material ＆Drug discovery チームの森です。普段はリサーチャーとして研究開発に従事する傍ら、エンジニアリングマネージャーも兼任しています。PFNに加わる前は素材メーカー、自動車部品メーカーで高分子の材料開発や計算化学、マテリアルズインフォマティクスに関する業務に携わっていました。実験と計算のキャリアはちょうど半分ぐらいで、ようやく最近計算のキャリアの方が長くなってきました。PFNには機械学習だけでなく、私のようにいわゆる実験系出身の人も働いています。 ... --- ### 拡散モデルを用いた自由エネルギーの推定 - Published: 2025-04-22 - Modified: 2025-04-22 - URL: https://matlantis.com/ja/blog/%e6%8b%a1%e6%95%a3%e3%83%a2%e3%83%87%e3%83%ab%e3%82%92%e7%94%a8%e3%81%84%e3%81%9f%e8%87%aa%e7%94%b1%e3%82%a8%e3%83%8d%e3%83%ab%e3%82%ae%e3%83%bc%e3%81%ae%e6%8e%a8%e5%ae%9a/ 本記事は、2023年夏季インターンシッププログラムで勤務された坂部圭哉さんによる寄稿です。 はじめに はじめまして，PFN 2023 夏季インターンシップに参加しました，東京大学 M1 の坂部圭哉です．普段は微分方程式を効率的に解く手法を研究しています． 今回の夏季インターンでは，拡散モデルを用いて自由エネルギーを推定する課題に取り組みましたので，本記事ではその詳細を説明したいと思います． なお，インターン期間中では分子系の拡散モデルをうまく学習させることができず，なぜ学習できないのかという原因... --- ### 励起状態 Neural Network Potentialの開発 - Published: 2025-04-22 - Modified: 2025-04-22 - URL: https://matlantis.com/ja/blog/%e5%8a%b1%e8%b5%b7%e7%8a%b6%e6%85%8b-neural-network-potential%e3%81%ae%e9%96%8b%e7%99%ba/ 本記事は、2023年インターンシップで勤務された羽飼雅也さんによる寄稿です。実装はこちらに公開されています。テーマ内容のスライドは以下にアップロードされています。 背景 化学現象の解明や新規材料・デバイスの開発に向けたシミュレーションでは密度汎関数理論(Density Functional Theory, DFT)がよく使われています。しかし大規模な系の計算や創薬・材料開発分野における多数の候補分子のスクリーニング、長時間の第一原理分子動力学(Ab Initio Molecular Dynami... --- ### PFPを用いた高速なX線結晶構造解析 - Published: 2025-04-22 - Modified: 2025-04-22 - URL: https://matlantis.com/ja/blog/pfp%e3%82%92%e7%94%a8%e3%81%84%e3%81%9f%e9%ab%98%e9%80%9f%e3%81%aax%e7%b7%9a%e7%b5%90%e6%99%b6%e6%a7%8b%e9%80%a0%e8%a7%a3%e6%9e%90/ 本記事は、2023年夏季インターンシッププログラムで勤務された玉置弦さんによる寄稿です。 はじめに 　2023年度夏季インターンシップに参加した大阪大学大学院理学研究科の玉置弦と申します． 今回のインターンシップでは，Matlantis(https://matlantis. com/ja/)で提供されているニューラルネットワークポテンシャル(Neural Network Potential, NNP)であるPreFerred Potential (PFP)、ブラックボックス最適化ソフトウェアOp... --- ### PFPを用いた高速な結晶構造予測とその効率化アルゴリズムの開発 - Published: 2025-04-22 - Modified: 2025-04-22 - URL: https://matlantis.com/ja/blog/pfp%e3%82%92%e7%94%a8%e3%81%84%e3%81%9f%e9%ab%98%e9%80%9f%e3%81%aa%e7%b5%90%e6%99%b6%e6%a7%8b%e9%80%a0%e4%ba%88%e6%b8%ac%e3%81%a8%e3%81%9d%e3%81%ae%e5%8a%b9%e7%8e%87%e5%8c%96%e3%82%a2%e3%83%ab/ 本記事は，2022年夏季インターンシッププログラム「JE06. Matlantis向けの物性値計算アルゴリズムの開発」で勤務された竝河 伴裕さんによる寄稿です．なお，本研究で開発された技術については現在特許申請中です． はじめに 2022年度夏季インターンシップに参加した東京大学新領域創成科学研究科の竝河 伴裕と申します． 今回のインターンシップでは，Matlantisで提供されているニューラルネットワークポテンシャル(NNP)であるPreFerred Potential (PFP)を用いた高速... --- ---