{"id":5953,"date":"2025-12-25T17:20:33","date_gmt":"2025-12-25T08:20:33","guid":{"rendered":"https:\/\/matlantis.com\/ja\/?post_type=pfnblog&#038;p=5953"},"modified":"2025-12-26T14:24:53","modified_gmt":"2025-12-26T05:24:53","slug":"mlip-intro","status":"publish","type":"pfnblog","link":"https:\/\/matlantis.com\/ja\/resources\/blog\/mlip-intro\/","title":{"rendered":"\u6a5f\u68b0\u5b66\u7fd2\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u5165\u9580: \u6750\u6599\u958b\u767a\u3092\u52a0\u901f\u3059\u308b\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u6280\u8853"},"content":{"rendered":"\n<h1 class=\"wp-block-heading\">\u306f\u3058\u3081\u306b<\/h1>\n\n\n\n<p>\u6750\u6599\u79d1\u5b66\u3001\u5316\u5b66\u3001\u305d\u3057\u3066\u5275\u85ac\u306eR&amp;D\u73fe\u5834\u306b\u304a\u3044\u3066\u3001\u539f\u5b50\u30fb\u5206\u5b50\u30ec\u30d9\u30eb\u306e\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306f\u3001\u7269\u8cea\u306e\u6027\u8cea\u3084\u53cd\u5fdc\u30e1\u30ab\u30cb\u30ba\u30e0\u3092\u30df\u30af\u30ed\u306a\u8996\u70b9\u304b\u3089\u89e3\u660e\u3059\u308b\u305f\u3081\u306e\u57fa\u76e4\u6280\u8853\u3068\u3057\u3066\u5b9a\u7740\u3057\u3066\u3044\u307e\u3059\u3002\u3057\u304b\u3057\u3001\u7814\u7a76\u958b\u767a\u73fe\u5834\u3067\u306e\u672c\u683c\u7684\u306a\u6d3b\u7528\u306b\u306f\u3001\u5e38\u306b\u300c\u7cbe\u5ea6\u300d\u300c\u8a08\u7b97\u30b3\u30b9\u30c8\u300d\u300c\u6c4e\u7528\u6027\u300d\u306e\u30c8\u30ec\u30fc\u30c9\u30aa\u30d5\u3068\u3044\u3046\u58c1\u304c\u7acb\u3061\u306f\u3060\u304b\u3063\u3066\u3044\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u4f8b\u3048\u3070\u3001\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u306f\u91cf\u5b50\u529b\u5b66\u306b\u57fa\u3065\u304d\u9ad8\u7cbe\u5ea6\u306a\u4e88\u6e2c\u304c\u53ef\u80fd\u3067\u3059\u304c\u3001\u8a08\u7b97\u30b3\u30b9\u30c8\u304c\u6975\u3081\u3066\u9ad8\u304f\u3001\u30b9\u30fc\u30d1\u30fc\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u3092\u99c6\u4f7f\u3057\u3066\u3082\u300c\u6570\u767e\u539f\u5b50\u30fb\u6570\u30d4\u30b3\u79d2\u300d\u7a0b\u5ea6\u304c\u5b9f\u7528\u7684\u306a\u9650\u754c\u3067\u3059\u3002\u305d\u306e\u305f\u3081\u3001\u9577\u6642\u9593\u30b9\u30b1\u30fc\u30eb\u304c\u5fc5\u8981\u306a\u73fe\u8c61\uff08\u754c\u9762\u53cd\u5fdc\u3084\u30a4\u30aa\u30f3\u62e1\u6563\u306a\u3069\uff09\u3084\u30ca\u30ce\u30b9\u30b1\u30fc\u30eb\u4ee5\u4e0a\u306e\u30b5\u30a4\u30ba\u3092\u6301\u3064\u5bfe\u8c61(\u5b9f\u5728\u7cfb\u30ca\u30ce\u7c92\u5b50\u89e6\u5a92\u306a\u3069)\u306e\u8a08\u7b97\u306f\u56f0\u96e3\u3067\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u4e00\u65b9\u3067\u3001\u53e4\u5178\u529b\u5b66\u306b\u57fa\u3065\u304f\u5206\u5b50\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306f\u3001\u7c21\u6613\u306a\u95a2\u6570\uff08\u8abf\u548c\u632f\u52d5\u5b50\u3084\u30ec\u30ca\u30fc\u30c9\u30fb\u30b8\u30e7\u30fc\u30f3\u30ba\u30fb\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u306a\u3069\uff09\u3092\u7528\u3044\u308b\u3053\u3068\u3067\u300c\u6570\u767e\u4e07\u539f\u5b50\u30fb\u6570\u30de\u30a4\u30af\u30ed\u79d2\u300d\u306e\u5927\u898f\u6a21\u8a08\u7b97\u304c\u53ef\u80fd\u3067\u3059\u304c\u3001\u7cbe\u5ea6\u3084\u9069\u7528\u7bc4\u56f2\u306f\u30d1\u30e9\u30e1\u30fc\u30bf\uff08\u529b\u5834\uff09\u306e\u8a2d\u8a08\u306b\u5f37\u304f\u4f9d\u5b58\u3057\u307e\u3059\u3002\u529b\u5834\u306e\u8abf\u6574\u306b\u306f\u6df1\u3044\u5c02\u9580\u77e5\u8b58\u3068\u8a66\u884c\u932f\u8aa4\u304c\u5fc5\u8981\u3067\u3001\u958b\u767a\u306b\u5e74\u5358\u4f4d\u306e\u6642\u9593\u3092\u8981\u3059\u308b\u3053\u3068\u3082\u73cd\u3057\u304f\u3042\u308a\u307e\u305b\u3093\u3002<\/p>\n\n\n\n<p>\u3053\u306e\u9577\u5e74\u306e\u30b8\u30ec\u30f3\u30de\u3092\u89e3\u6d88\u3059\u308b\u6280\u8853\u3068\u3057\u3066\u3001\u73fe\u5728\u6025\u901f\u306b\u6ce8\u76ee\u3092\u96c6\u3081\u3066\u3044\u308b\u306e\u304c\u3001<strong>\u6a5f\u68b0\u5b66\u7fd2\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb (MLIP: Machine Learning Interatomic Potential)<\/strong> \u3067\u3059 \u3002\u672c\u8a18\u4e8b\u3067\u306f\u3001\u6750\u6599\u958b\u767a\u306e\u73fe\u5834\u3092\u5909\u9769\u3057\u3064\u3064\u3042\u308bMLIP\u306e\u6280\u8853\u7684\u80cc\u666f\u306b\u3064\u3044\u3066\u3001\u300c\u30a2\u30fc\u30ad\u30c6\u30af\u30c1\u30e3\u306e\u9032\u5316\u300d\u300c\u5b66\u7fd2\u30c7\u30fc\u30bf\u306e\u8cea\u3068\u591a\u69d8\u6027\u300d\u300c\u30e2\u30c7\u30eb\u306e\u691c\u8a3c\u624b\u6cd5\u300d\u3068\u3044\u30463\u3064\u306e\u89b3\u70b9\u304b\u3089\u3001\u6700\u65b0\u306e\u7814\u7a76\u52d5\u5411\u3082\u4ea4\u3048\u3064\u3064\u89e3\u8aac\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<h1 class=\"wp-block-heading\">(1) MLIP\u306e\u30a2\u30fc\u30ad\u30c6\u30af\u30c1\u30e3\u306e\u9032\u5316<\/h1>\n\n\n\n<p>MLIP\u306f\u3001\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u306b\u3088\u3063\u3066\u751f\u6210\u3055\u308c\u305f\u9ad8\u7cbe\u5ea6\u306a\u30a8\u30cd\u30eb\u30ae\u30fc\u3084\u529b\u3092\u300c\u6559\u5e2b\u30c7\u30fc\u30bf\u300d\u3068\u3057\u3066\u3001\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30a8\u30cd\u30eb\u30ae\u30fc\u66f2\u9762\u3092\u6a5f\u68b0\u5b66\u7fd2\u30e2\u30c7\u30eb\u306b\u5b66\u7fd2\u3055\u305b\u305f\u529b\u5834\u3067\u3059\u3002<\/p>\n\n\n\n<p>\u5177\u4f53\u7684\u306b\u306f\u3001\u5165\u529b\u3055\u308c\u305f\u539f\u5b50\u306e\u5ea7\u6a19<em>R<\/em> = {<em>r<\/em><sub>1<\/sub>, <em>r<\/em><sub>2<\/sub>, \u2026, <em>r<\/em><sub>N<\/sub>}\u3068\u5143\u7d20\u7a2e<em>Z<\/em>\u304b\u3089\u3001\u7cfb\u306e\u5168\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30a8\u30cd\u30eb\u30ae\u30fc<em>E<\/em>\u304a\u3088\u3073\u5404\u539f\u5b50\u306b\u50cd\u304f\u529b <em>F<\/em><em><sub>i<\/sub><\/em> = &#8211; \u2207<em><sub>i<\/sub><\/em> <em>E<\/em>\u3092\u6a5f\u68b0\u5b66\u7fd2\u30e2\u30c7\u30eb\u306b\u3088\u3063\u3066\u63a8\u8ad6\u3057\u307e\u3059\u3002\u5f93\u6765\u306e\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u3067\u306f\u96fb\u5b50\u72b6\u614b\u8a08\u7b97\uff08SCF\u30b5\u30a4\u30af\u30eb\uff09\u3084\u3001\u305d\u308c\u306b\u57fa\u3065\u3044\u305f\u30a8\u30cd\u30eb\u30ae\u30fc\u52fe\u914d (\u529b)\u306e\u8a08\u7b97\u304c\u30dc\u30c8\u30eb\u30cd\u30c3\u30af\u3068\u306a\u3063\u3066\u3044\u307e\u3057\u305f\u3002MLIP\u306f\u3053\u308c\u3089\u306e\u4e00\u9023\u306e\u30d7\u30ed\u30bb\u30b9\u3092\u6a5f\u68b0\u5b66\u7fd2\u30e2\u30c7\u30eb\u306b\u3088\u308b\u300c\u63a8\u8ad6\u300d\u306b\u7f6e\u304d\u63db\u3048\u308b\u3053\u3068\u3067\u3001\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u4e26\u307f\u306e\u7cbe\u5ea6\u3092\u7dad\u6301\u3057\u3064\u3064\u3001\u8a08\u7b97\u901f\u5ea6\u3092\u6570\u4e07\u301c\u6570\u5343\u4e07\u500d\u306b\u9ad8\u901f\u5316\u3059\u308b\u3053\u3068\u306b\u6210\u529f\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u672c\u7bc0\u3067\u898b\u3066\u3044\u304f\u300c\u30a2\u30fc\u30ad\u30c6\u30af\u30c1\u30e3\u300d\u3068\u306f\u3001\u539f\u5b50\u306e\u5ea7\u6a19\u3084\u5143\u7d20\u7a2e\u3068\u3044\u3063\u305f\u5e7e\u4f55\u5b66\u7684\u306a\u60c5\u5831\u3092\u3001\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u304c\u51e6\u7406\u53ef\u80fd\u306a\u7279\u5fb4\u91cf\u3078\u3068\u5909\u63db\u3057\u3001\u6700\u7d42\u7684\u306a\u30a8\u30cd\u30eb\u30ae\u30fc\u3078\u3068\u7d50\u3073\u3064\u3051\u308b\u300c\u6a5f\u68b0\u5b66\u7fd2\u30e2\u30c7\u30eb\u306e\u8a2d\u8a08\u69cb\u9020\u300d\u306e\u3053\u3068\u3092\u8a00\u3044\u307e\u3059\u3002MLIP\u306e\u767a\u5c55\u306f\u3001\u3053\u306e\u539f\u5b50\u914d\u7f6e\u3092\u30e2\u30c7\u30eb\u306e\u4e2d\u3067\u3044\u304b\u306b\u52b9\u7387\u7684\u306b\u3001\u304b\u3064\u7269\u7406\u7684\u8981\u8acb (\u4e0d\u5909\u6027\u3084\u540c\u5909\u6027)\u3092\u4fdd\u3061\u306a\u304c\u3089\u8868\u73fe\u3059\u308b\u304b\u3068\u3044\u3046\u3001\u6280\u8853\u306e\u9032\u5316\u3068\u5171\u306b\u3042\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u8a18\u8ff0\u5b50\u30d9\u30fc\u30b9\u306eMLIP (\u521d\u671f\u306e\u30a2\u30d7\u30ed\u30fc\u30c1)<\/h2>\n\n\n\n<p>\u521d\u671f\u306e\u6a5f\u68b0\u5b66\u7fd2\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u306f\u3001\u539f\u5b50\u306e\u5ea7\u6a19\u3092\u305d\u306e\u307e\u307e\u5b66\u7fd2\u3055\u305b\u308b\u306e\u3067\u306f\u306a\u304f\u3001\u5404\u539f\u5b50\u3092\u4e2d\u5fc3\u3068\u3057\u305f\u30ab\u30c3\u30c8\u30aa\u30d5\u7403\u5185\u306e\u5c40\u6240\u7684\u306a\u539f\u5b50\u914d\u7f6e\u3092\u3001\u56fa\u5b9a\u3055\u308c\u305f\u6570\u5f0f\u3092\u7528\u3044\u3066\u30d9\u30af\u30c8\u30eb\u306b\u5909\u63db\u3057\u3001\u305d\u308c\u3092\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u306b\u5165\u529b\u3059\u308b\u30a2\u30d7\u30ed\u30fc\u30c1\u3092\u3068\u3063\u3066\u3044\u307e\u3057\u305f\u3002\u3053\u306e\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u306b\u5165\u529b\u3059\u308b\u30d9\u30af\u30c8\u30eb\u306e\u3053\u3068\u3092\u300c\u8a18\u8ff0\u5b50\uff08Descriptors\uff09\u300d\u3068\u547c\u3073\u307e\u3059\u3002\u7269\u7406\u6cd5\u5247\u4e0a\u3001\u539f\u5b50\u306e\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30a8\u30cd\u30eb\u30ae\u30fc\u306f\u300c\u4e26\u9032\u300d\u300c\u56de\u8ee2\u300d\u300c\u540c\u7a2e\u539f\u5b50\u306e\u7f6e\u63db\u300d\u306b\u3088\u3063\u3066\u5909\u5316\u3057\u307e\u305b\u3093\u3002\u751f\u306e\u5ea7\u6a19\u5024\u3092\u30a4\u30f3\u30d7\u30c3\u30c8\u3068\u3059\u308b\u306e\u3067\u306f\u6e80\u305f\u3059\u4e8b\u306e\u3067\u304d\u306a\u3044\u3053\u306e\u300c\u4e0d\u5909\u6027 (Invariance)\u300d\u3092\u3001\u8a18\u8ff0\u5b50\u8a2d\u8a08\u306e\u6bb5\u968e\u3067\u62c5\u4fdd\u3059\u308b\u5fc5\u8981\u304c\u3042\u308a\u307e\u3059\u3002<br><\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"1600\" height=\"388\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2025\/12\/image-3.png\" alt=\"\" class=\"wp-image-5955\"\/><\/figure>\n\n\n\n<p><strong>\u56f31: \u8a18\u8ff0\u5b50\u30d9\u30fc\u30b9\u306e\u6a5f\u68b0\u5b66\u7fd2\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u306e\u6982\u8981<\/strong><\/p>\n\n\n\n<p>\u3053\u306e\u5206\u91ce\u3067\u306e\u30d1\u30a4\u30aa\u30cb\u30a2\u7814\u7a76\u3068\u3057\u3066\u77e5\u3089\u308c\u308b\u306e\u304c\u30012007\u5e74\u306bBehler\u3068Parrinello\u304c\u63d0\u5531\u3057\u305fBehler-Parrinello Neural Network \u3067\u3059<a href=\"https:\/\/journals.aps.org\/prl\/abstract\/10.1103\/PhysRevLett.98.146401\" rel=\"nofollow noopener\" target=\"_blank\">[1]<\/a>\u3002 \u5f7c\u3089\u306f\u3001\u539f\u5b50\u306e\u30c7\u30ab\u30eb\u30c8\u5ea7\u6a19\u3067\u306f\u306a\u304f\u3001\u539f\u5b50\u9593\u8ddd\u96e2\u3084\u7d50\u5408\u89d2\u5ea6\u3068\u3044\u3063\u305f\u76f8\u5bfe\u7684\u306a\u60c5\u5831\u3092\u30ac\u30a6\u30b9\u95a2\u6570\u306a\u3069\u3067\u8868\u73fe\u3059\u308b<strong>\u539f\u5b50\u4e2d\u5fc3\u5bfe\u79f0\u95a2\u6570 (Atom-Centered Symmetry Functions: ACSF)<\/strong><strong> <\/strong>\u3092\u8a18\u8ff0\u5b50\u3068\u3057\u3066\u63a1\u7528\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"1600\" height=\"1074\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2025\/12\/image-4.png\" alt=\"\" class=\"wp-image-5956\"\/><\/figure>\n\n\n\n<p><strong>\u56f32: Behler-Parrinello\u578b\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u306b\u4f7f\u308f\u308c\u308b\u8a18\u8ff0\u5b50\u95a2\u6570<\/strong><\/p>\n\n\n\n<p>\u307e\u305f\u3001Bart\u00f3k\u3089\u304c\u63d0\u5531\u3057\u305f<strong>SOAP (Smooth Overlap of Atomic Positions) <\/strong>\u3082\u4ee3\u8868\u7684\u306a\u8a18\u8ff0\u5b50\u306e\u4e00\u3064\u3067\u3059<a href=\"https:\/\/journals.aps.org\/prb\/abstract\/10.1103\/PhysRevB.87.184115\" rel=\"nofollow noopener\" target=\"_blank\">[2]<\/a>\u3002\u3053\u308c\u306f\u539f\u5b50\u5bc6\u5ea6\u3092\u7403\u9762\u8abf\u548c\u95a2\u6570\u3067\u5c55\u958b\u3057\u3001\u6700\u7d42\u7684\u306b\u305d\u306e\u4fc2\u6570\u306e\u5185\u7a4d\u3092\u3068\u308b\u3053\u3068\u3067\u56de\u8ee2\u4e0d\u5909\u6027\u3092\u6570\u5b66\u7684\u306b\u4fdd\u8a3c\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3057\u304b\u3057\u3001\u30cf\u30a4\u30d1\u30fc\u30d1\u30e9\u30e1\u30fc\u30bf\u3092\u624b\u52d5\u3067\u8abf\u6574\u3059\u308b\u5fc5\u8981\u304c\u3042\u308b\u70b9\u306b\u52a0\u3048\u3066\u3001\u5143\u7d20\u7a2e\u304c\u5909\u6570\u5316\u3055\u308c\u3066\u3044\u306a\u3044\u305f\u3081\u3001\u5143\u7d20\u306e\u7d44\u307f\u5408\u308f\u305b\u3054\u3068\u306b\u500b\u5225\u306e\u8a18\u8ff0\u5b50\u3092\u5b9a\u7fa9\u3057\u306a\u3051\u308c\u3070\u306a\u3089\u306a\u3044\u70b9\u304c\u8ab2\u984c\u3068\u306a\u3063\u3066\u3044\u307e\u3057\u305f\u3002\u5143\u7d20\u7a2e\u6570\u304c\u5897\u3048\u308b\u3068\u8a18\u8ff0\u5b50\u306e\u6b21\u5143\u6570\u3082<strong>\u7d44\u307f\u5408\u308f\u305b\u8ad6\u7684\u306b\u5897\u5927<\/strong>\u3057\u3066\u3057\u307e\u3046\u305f\u3081\u3001\u591a\u5143\u7cfb\u3078\u306e\u62e1\u5f35\u306f\u8a08\u7b97\u30b3\u30b9\u30c8\u89b3\u70b9\u304b\u3089\u73fe\u5b9f\u7684\u3067\u306f\u3042\u308a\u307e\u305b\u3093\u3067\u3057\u305f\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u30b0\u30e9\u30d5\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u306b\u57fa\u3065\u3044\u305fMLIP<\/h2>\n\n\n\n<p>\u73fe\u5728\u3001\u7279\u306b\u6c4e\u7528MLIP\u306b\u304a\u3044\u3066\u30b9\u30bf\u30f3\u30c0\u30fc\u30c9\u3068\u306a\u308a\u3064\u3064\u3042\u308b\u306e\u304c\u3001<strong>\u30b0\u30e9\u30d5\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af<\/strong>\u3067\u3059\u3002\u5f0a\u793e\u304c\u63d0\u4f9b\u3059\u308b\u6c4e\u7528\u539f\u5b50\u30ec\u30d9\u30eb\u30b7\u30df\u30e5\u30ec\u30fc\u30bf\u300cMatlantis\u300d\u306ePFP\u3082\u3053\u306e\u6280\u8853\u3092\u63a1\u7528\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"1600\" height=\"813\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2025\/12\/image-6.png\" alt=\"\" class=\"wp-image-5958\"\/><\/figure>\n\n\n\n<p><strong>\u56f33: \u5206\u5b50\u306e\u30b0\u30e9\u30d5\u8868\u73fe\u3068\u30e1\u30c3\u30bb\u30fc\u30b8\u30d1\u30c3\u30b7\u30f3\u30b0\u6a5f\u69cb<\/strong><\/p>\n\n\n\n<p>\u30b0\u30e9\u30d5\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u3067\u306f\u3001\u539f\u5b50\u3092\u300c\u30ce\u30fc\u30c9\u300d\u3001\u539f\u5b50\u9593\u306e\u76f8\u4e92\u4f5c\u7528\uff08\u7d50\u5408\uff09\u3092\u300c\u30a8\u30c3\u30b8\u300d\u3068\u898b\u306a\u3059\u30b0\u30e9\u30d5\u69cb\u9020\u3067\u7269\u8cea\u3092\u8868\u73fe\u3057\u307e\u3059\u3002\u8a18\u8ff0\u5b50\u30d9\u30fc\u30b9\u3068\u306e\u4e00\u756a\u306e\u9055\u3044\u306f\u3001\u539f\u5b50\u306e\u5c40\u6240\u74b0\u5883\u3092\u8868\u3059\u7279\u5fb4\u91cf\u3092\u3001\u4eba\u9593\u304c\u624b\u4f5c\u696d\u3067\u8a2d\u8a08\u3059\u308b\u306e\u3067\u306f\u306a\u304f\u3001\u30e2\u30c7\u30eb\u81ea\u8eab\u304c\u8a13\u7df4\u30d7\u30ed\u30bb\u30b9\u3092\u901a\u3058\u3066\u300c\u57cb\u3081\u8fbc\u307f\u8868\u73fe\uff08Embedding\uff09\u300d\u3068\u3057\u3066\u5b66\u7fd2\u3059\u308b\u70b9\u306b\u3042\u308a\u307e\u3059\u3002 \u3053\u308c\u306b\u3088\u308a\u3001\u6a5f\u68b0\u5b66\u7fd2\u30e2\u30c7\u30eb\u306f\u5143\u7d20\u9593\u306e\u5316\u5b66\u7684\u306a\u985e\u4f3c\u6027\u3092\u7279\u5fb4\u91cf\u7a7a\u9593\u3067\u52b9\u7387\u7684\u306b\u8868\u73fe\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u3001\u591a\u7a2e\u985e\u306e\u5143\u7d20\u304c\u6df7\u5728\u3059\u308b\u8907\u96d1\u306a\u7cfb\u3067\u3042\u3063\u3066\u3082\u52b9\u7387\u7684\u304b\u3064\u9ad8\u7cbe\u5ea6\u306b\u30e2\u30c7\u30ea\u30f3\u30b0\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u307e\u305f\u3001\u30b0\u30e9\u30d5\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u306e\u6838\u3068\u306a\u308b\u306e\u304c\u300c\u30e1\u30c3\u30bb\u30fc\u30b8\u30d1\u30c3\u30b7\u30f3\u30b0 (Message Passing: MP)\u300d\u3068\u547c\u3070\u308c\u308b\u30e1\u30ab\u30cb\u30ba\u30e0\u3067\u3059\u3002\u8fd1\u63a5\u3059\u308b\u539f\u5b50\u540c\u58eb\u304c\u4e92\u3044\u306b\u60c5\u5831\uff08\u30e1\u30c3\u30bb\u30fc\u30b8\uff09\u3092\u4ea4\u63db\u3057\u5408\u3044\u3001\u305d\u306e\u60c5\u5831\u3092\u96c6\u7d04\u3059\u308b\u3053\u3068\u3067\u3001\u5404\u539f\u5b50\u306e\u57cb\u3081\u8fbc\u307f\u8868\u73fe\u3092\u53cd\u5fa9\u7684\u306b\u66f4\u65b0\u3057\u3066\u3044\u304f\u4ed5\u7d44\u307f\u3067\u3059\u3002 \u3053\u308c\u306b\u3088\u308a\u5404\u539f\u5b50\u306f\u81ea\u8eab\u306e\u5c40\u6240\u74b0\u5883\u3060\u3051\u3067\u306a\u304f\u3001\u3088\u308a\u9060\u304f\u306e\u539f\u5b50\u304b\u3089\u306e\u60c5\u5831\u3092\u9593\u63a5\u7684\u306b\u53d6\u308a\u8fbc\u3080\u3053\u3068\u304c\u53ef\u80fd\u3068\u306a\u308a\u3001\u7cfb\u5168\u4f53\u306e\u5316\u5b66\u7684\u6027\u8cea\u3084\u69cb\u9020\u7279\u6027\u3092\u53cd\u6620\u3057\u305f\u8868\u73fe\u3092\u7372\u5f97\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u300c\u4e0d\u5909 (Invariant)\u300d\u304b\u3089\u300c\u540c\u5909 (Equivariant)\u300d\u3078<\/h2>\n\n\n\n<p>\u30b0\u30e9\u30d5\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u306e\u9032\u5316\u306b\u304a\u3044\u3066\u91cd\u8981\u306a\u306e\u304c\u3001\u539f\u5b50\u306e\u5e7e\u4f55\u5b66\u7684\u306a\u60c5\u5831\uff08\u56de\u8ee2\u3084\u4e26\u9032\uff09\u3092\u3069\u3046\u6271\u3046\u304b\u3068\u3044\u3046\u30a2\u30d7\u30ed\u30fc\u30c1\u306e\u9055\u3044\u304c\u6319\u3052\u3089\u308c\u307e\u3059\u3002\u5177\u4f53\u7684\u306b\u306f\u3001\u300c\u4e0d\u5909(Invariant)\u300d\u3068\u300c\u540c\u5909 (Equivariant)\u300d\u306e2\u3064\u306e\u30a2\u30d7\u30ed\u30fc\u30c1\u306b\u5206\u985e\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3059 [3]\u3002<br><\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li><strong>\u4e0d\u5909 (Invariant)\u306a\u30e1\u30c3\u30bb\u30fc\u30b8\u30d1\u30c3\u30b7\u30f3\u30b0<br><\/strong>\u521d\u671f\u306e\u30b0\u30e9\u30d5\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u30e2\u30c7\u30eb\u3067\u306f\u3001\u539f\u5b50\u9593\u8ddd\u96e2\u306a\u3069\u306e\u30b9\u30ab\u30e9\u30fc\u91cf(\u5ea7\u6a19\u7cfb\u3092\u56de\u8ee2\u3055\u305b\u3066\u3082\u5024\u304c\u5909\u308f\u3089\u306a\u3044\u91cf)\u306e\u307f\u3092\u30e1\u30c3\u30bb\u30fc\u30b8\u3068\u3057\u3066\u3084\u308a\u53d6\u308a\u3057\u3066\u3044\u307e\u3057\u305f\u3002\u8a08\u7b97\u306f\u30b7\u30f3\u30d7\u30eb\u3067\u3059\u304c\u3001\u539f\u5b50\u306e\u76f8\u5bfe\u7684\u306a\u65b9\u5411(=\u30d9\u30af\u30c8\u30eb)\u306f\u7279\u5fb4\u91cf\u3068\u3057\u3066\u6271\u308f\u306a\u3044\u305f\u3081\u3001\u5e7e\u4f55\u5b66\u7684\u306a\u8868\u73fe\u529b\u306b\u9650\u754c\u304c\u3042\u308a\u307e\u3059\u3002\n<ul class=\"wp-block-list\">\n<li>\u4ee3\u8868\u4f8b: <a href=\"https:\/\/arxiv.org\/abs\/1706.08566\" rel=\"nofollow noopener\" target=\"_blank\">SchNet (2017)<\/a>\u3001<a href=\"https:\/\/www.science.org\/doi\/10.1126\/sciadv.aav6490\" rel=\"nofollow noopener\" target=\"_blank\">AIMNet (2019)<\/a>\u3001<a href=\"https:\/\/arxiv.org\/abs\/2003.03123\" rel=\"nofollow noopener\" target=\"_blank\">DimeNet (2020)<\/a>\u306a\u3069\u3002<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n\n\n\n<ul class=\"wp-block-list\">\n<li><strong>\u540c\u5909 (Equivariant)\u306a\u30e1\u30c3\u30bb\u30fc\u30b8\u30d1\u30c3\u30b7\u30f3\u30b0<br><\/strong>\u30b9\u30ab\u30e9\u30fc\u3060\u3051\u3067\u306a\u304f\u3001\u30d9\u30af\u30c8\u30eb\u3084\u9ad8\u968e\u30c6\u30f3\u30bd\u30eb\u3068\u3044\u3063\u305f\u300c\u540c\u5909\u306a\u7279\u5fb4\u91cf(\u5ea7\u6a19\u7cfb\u306e\u56de\u8ee2\u306b\u5fdc\u3058\u3066\u81ea\u8eab\u3082\u56de\u8ee2\u3059\u308b\u91cf)\u300d\u3082\u30e1\u30c3\u30bb\u30fc\u30b8\u3068\u3057\u3066\u4f1d\u642c\u3055\u305b\u307e\u3059\u3002\u539f\u5b50\u306e\u76f8\u5bfe\u7684\u306a\u5411\u304d\u3092\u7279\u5fb4\u91cf\u306b\u7d44\u307f\u8fbc\u3081\u308b\u305f\u3081\u3001\u4e0d\u5909\u306aMP\u624b\u6cd5\u3068\u6bd4\u8f03\u3057\u3066\u30c7\u30fc\u30bf\u52b9\u7387\u3068\u69cb\u9020\u8868\u73fe\u80fd\u529b\u304c\u5927\u5e45\u306b\u5411\u4e0a\u3057\u307e\u3059\u3002\n<ul class=\"wp-block-list\">\n<li>\u4ee3\u8868\u4f8b: PFP\u306e\u524d\u8eab\u3067\u3042\u308b<a href=\"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0927025622000799\" rel=\"nofollow noopener\" target=\"_blank\">TeaNet (2019)<\/a>\u3001<a href=\"https:\/\/arxiv.org\/abs\/2101.03164\" rel=\"nofollow noopener\" target=\"_blank\">NequIP (2021)<\/a>\u3001<a href=\"https:\/\/arxiv.org\/abs\/2206.07697\" rel=\"nofollow noopener\" target=\"_blank\">Mace (2022)<\/a>\u3001<a href=\"https:\/\/www.nature.com\/articles\/s41467-023-36329-y\" rel=\"nofollow noopener\" target=\"_blank\">Allegro (2023)<\/a>\u3001<a href=\"https:\/\/arxiv.org\/abs\/2506.23971\" rel=\"nofollow noopener\" target=\"_blank\">UMA (2025)<\/a>\u306a\u3069\u3002<\/li>\n<\/ul>\n<\/li>\n<\/ul>\n\n\n\n<h1 class=\"wp-block-heading\">(2) \u5b66\u7fd2\u30c7\u30fc\u30bf\u306e\u53ce\u96c6<\/h1>\n\n\n\n<p>MLIP\u306e\u69cb\u7bc9\u306b\u304a\u3044\u3066\u3001\u30a2\u30fc\u30ad\u30c6\u30af\u30c1\u30e3\u306e\u9078\u5b9a\u4ee5\u4e0a\u306b\u91cd\u8981\u306a\u306e\u304c\u300c\u5b66\u7fd2\u30c7\u30fc\u30bf\u306e\u53ce\u96c6\u300d\u3067\u3059\u3002\u5b9f\u7528\u7684\u3067\u5805\u7262\u306a\u6c4e\u7528\u30e2\u30c7\u30eb\u3092\u4f5c\u308b\u305f\u3081\u306b\u306f\u3001\u5358\u306b\u7b2c\u4e00\u539f\u7406\u8a08\u7b97\u306e\u30c7\u30fc\u30bf\u3092\u5927\u91cf\u306b\u96c6\u3081\u308b\u3060\u3051\u3067\u306f\u4e0d\u5341\u5206\u3067\u3059\u3002\u5e83\u5927\u306a\u5316\u5b66\u30fb\u69cb\u9020\u7a7a\u9593\u3092\u3044\u304b\u306b\u52b9\u7387\u7684\u304b\u3064\u7db2\u7f85\u7684\u306b\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0\u3059\u308b\u304b\u3001\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306e\u8cea\u304cMLIP\u306e\u7cbe\u5ea6\u3068\u5b9f\u7528\u6027\u3092\u6c7a\u5b9a\u3065\u3051\u307e\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u5e73\u8861\u72b6\u614b\u306b\u504f\u3063\u305f\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306e\u554f\u984c<\/h2>\n\n\n\n<p>Materials Project\u306a\u3069\u3001\u5f93\u6765\u304b\u3089\u5b58\u5728\u3057\u3066\u3044\u308b\u516c\u958b\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3067\u306f\u3001\u30a8\u30cd\u30eb\u30ae\u30fc\u7684\u306b\u5b89\u5b9a\u306a\u300c\u5e73\u8861\u69cb\u9020\u300d\u4ed8\u8fd1\u306e\u30c7\u30fc\u30bf\u304c\u5727\u5012\u7684\u591a\u6570\u3092\u5360\u3081\u3066\u3044\u308b\u3053\u3068\u304c\u3042\u308a\u307e\u3059\u3002<a href=\"https:\/\/arxiv.org\/abs\/2405.07105\" rel=\"nofollow noopener\" target=\"_blank\">Deng\u3089(2024)<\/a> [4]\u306e\u7814\u7a76\u306b\u3088\u308b\u3068\u3001\u3053\u306e\u3088\u3046\u306a\u5e73\u8861\u70b9\u4ed8\u8fd1\u306b\u504f\u3063\u305f\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3067\u5b66\u7fd2\u3055\u305b\u305f\u6c4e\u7528MLIP(\u4f8b\u3048\u3070M3GNet, CHGNet, MACE\u306a\u3069)\u306f\u3001\u300c\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u306e\u7cfb\u7d71\u7684\u306a\u8edf\u5316 (Systematic Softening)\u300d\u3068\u547c\u3070\u308c\u308b\u73fe\u8c61\u3092\u5f15\u304d\u8d77\u3053\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"2560\" height=\"1186\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2025\/12\/Fig4_Deng-scaled.png\" alt=\"\" class=\"wp-image-5962\"\/><\/figure>\n\n\n\n<p><strong>\u56f34: \u6c4e\u7528MLIP\u306e\u8edf\u5316\u3057\u305f\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30a8\u30cd\u30eb\u30ae\u30fc\u8868\u9762\u00a0(PES)<\/strong>\u00a0\u3002(\u51fa\u5178: <a href=\"https:\/\/arxiv.org\/html\/2405.07105v1\" rel=\"nofollow noopener\" target=\"_blank\">Deng et al., \u201cOvercoming systematic softening in universal machine learning interatomic potentials by fine-tuning\u201d<\/a>, licensed under <a href=\"https:\/\/creativecommons.org\/licenses\/by\/4.0\/\" rel=\"nofollow noopener\" target=\"_blank\">CC BY 4.0<\/a>)<\/p>\n\n\n\n<p>\u3053\u308c\u306f\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30a8\u30cd\u30eb\u30ae\u30fc\u66f2\u9762\u306e\u66f2\u7387\u3092\u904e\u5c0f\u8a55\u4fa1\u3057\u3066\u3057\u307e\u3044\u3001\u7279\u306b\u5e73\u8861\u72b6\u614b\u304b\u3089\u96e2\u308c\u305f\u9818\u57df\u306b\u304a\u3044\u3066\u3001\u30a8\u30cd\u30eb\u30ae\u30fc\u3084\u539f\u5b50\u9593\u529b\u3092\u7cfb\u7d71\u7684\u306b\u904e\u5c0f\u8a55\u4fa1\u3057\u3066\u3057\u307e\u3046\u73fe\u8c61\u3067\u3001\u4ee5\u4e0b\u306e\u3088\u3046\u306a\u554f\u984c\u306b\u3064\u306a\u304c\u308a\u307e\u3059:<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li>\u8868\u9762\u30fb\u6b20\u9665\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u904e\u5c0f\u8a55\u4fa1<\/li>\n\n\n\n<li>\u30d5\u30a9\u30ce\u30f3\u632f\u52d5\u6570\u306e\u904e\u5c0f\u8a55\u4fa1<\/li>\n\n\n\n<li>\u30a4\u30aa\u30f3\u79fb\u52d5\u969c\u58c1 (\u30d0\u30c3\u30c6\u30ea\u30fc\u6750\u6599\u306a\u3069)\u306e\u904e\u5c0f\u8a55\u4fa1<\/li>\n\n\n\n<li>\u9ad8\u6e29\u3067\u306e\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306e\u7834\u7dbb<\/li>\n<\/ul>\n\n\n\n<p>\u3053\u306e\u554f\u984c\u3092\u89e3\u6c7a\u3059\u308b\u305f\u3081\u306b\u306f\u3001\u610f\u56f3\u7684\u306b\u975e\u5e73\u8861\u69cb\u9020\uff08\u9ad8\u30a8\u30cd\u30eb\u30ae\u30fc\u72b6\u614b\uff09\u3084\u6b6a\u3093\u3060\u69cb\u9020\u3092\u5b66\u7fd2\u30c7\u30fc\u30bf\u306b\u542b\u3081\u308b\u3053\u3068\u304c\u4e0d\u53ef\u6b20\u3067\u3059\u3002\u5b9f\u969b Deng\u3089\u306e\u7814\u7a76\u3067\u306f\u3001\u308f\u305a\u304b\u6570\u70b9\u306e\u9ad8\u30a8\u30cd\u30eb\u30ae\u30fc\u69cb\u9020\u30c7\u30fc\u30bf\u3092\u8ffd\u52a0\u5b66\u7fd2\u3055\u305b\u308b\u3060\u3051\u3067\u3001\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u306e\u8edf\u5316\u554f\u984c\u304c\u6539\u5584\u3059\u308b\u3053\u3068\u3082\u793a\u3055\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306b\u591a\u69d8\u306a\u69cb\u9020\u3092\u542b\u3081\u308b\u3053\u3068\u306e\u91cd\u8981\u6027<\/h2>\n\n\n\n<p>\u524d\u7bc0\u3067\u8ff0\u3079\u305f\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u306e\u7cfb\u7d71\u7684\u8edf\u5316\u306f\u3001\u5b66\u7fd2\u30c7\u30fc\u30bf\u304c\u5b89\u5b9a\u69cb\u9020\u4ed8\u8fd1\u306b\u96c6\u4e2d\u3057\u3059\u304e\u3066\u3044\u308b\u3053\u3068\u304c\u4e3b\u306a\u539f\u56e0\u3067\u3057\u305f\u3002\u5b9f\u7528\u7684\u306aMLIP\u3092\u958b\u767a\u3059\u308b\u305f\u3081\u306b\u306f\u3001\u30c7\u30fc\u30bf\u91cf\u3060\u3051\u3067\u306a\u304f\u3001\u69cb\u9020\u7a7a\u9593\u3092\u30d0\u30e9\u30f3\u30b9\u3088\u304f\u30ab\u30d0\u30fc\u3059\u308b\u300c\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306e\u8cea\u3068\u591a\u69d8\u6027\u300d\u3082\u91cd\u8981\u3067\u3042\u308b\u3053\u3068\u304c\u5b9f\u8a3c\u3055\u308c\u3064\u3064\u3042\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p><a href=\"https:\/\/arxiv.org\/html\/2503.04070v1\" rel=\"nofollow noopener\" target=\"_blank\">Kaplan\u3089\uff082025\uff09<\/a>[5]\u306b\u3088\u308bMatPES\u306e\u7814\u7a76\u304c\u3001\u305d\u306e\u597d\u4f8b\u3067\u3059\u3002\u3053\u306e\u7814\u7a76\u3067\u306f\u3001\u7d0440\u4e07\u69cb\u9020\u3068\u3044\u3046\u6bd4\u8f03\u7684\u5c0f\u898f\u6a21\u306a\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3067\u5b66\u7fd2\u3055\u305b\u305f\u30e2\u30c7\u30eb\u304c\u3001\u7d041\u5104\u4ef6\u3082\u306e\u69cb\u9020\u3092\u542b\u3080\u5de8\u5927\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u300cOMat24\u300d\u3092\u7528\u3044\u305f\u30e2\u30c7\u30eb\u3068\u540c\u7b49\u3001\u3042\u308b\u3044\u306f\u305d\u308c\u4ee5\u4e0a\u306e\u6027\u80fd\u3092\u9054\u6210\u3057\u305f\u3068\u5831\u544a\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u306a\u305c\u30011\/250\u306e\u30c7\u30fc\u30bf\u91cf\u3067\u540c\u7b49\u4ee5\u4e0a\u306e\u6027\u80fd\u304c\u51fa\u305b\u305f\u306e\u3067\u3057\u3087\u3046\u304b\uff1f \u305d\u306e\u9375\u3092\u63e1\u308b\u306e\u304c\u3001\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u304c\u30ab\u30d0\u30fc\u3057\u3066\u3044\u308b\u300c\u69cb\u9020\u7a7a\u9593\u306e\u9818\u57df\u306e\u5e83\u3055\u300d\u306b\u3042\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"1411\" height=\"906\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2025\/12\/Fig5_MatPES.png\" alt=\"\" class=\"wp-image-5963\"\/><\/figure>\n\n\n\n<p><strong>\u56f35: <\/strong><a href=\"https:\/\/materialsproject-contribs.s3.amazonaws.com\/index.html#MatPES_2025_1\/\" rel=\"nofollow noopener\" target=\"_blank\"><strong>MatPES (PBE)<\/strong><\/a><strong> [6], <\/strong><a href=\"https:\/\/huggingface.co\/datasets\/facebook\/OMAT24\" rel=\"nofollow noopener\" target=\"_blank\"><strong>OMat24<\/strong><\/a><strong> [7], <\/strong><a href=\"https:\/\/matbench-discovery.materialsproject.org\/data\/mptrj\" rel=\"nofollow noopener\" target=\"_blank\"><strong>MPtrj<\/strong><\/a><strong> [8] \u306e\u5404\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306b\u542b\u307e\u308c\u308b\u69cb\u9020\u3068\u529b\u306e\u5206\u5e03<\/strong>\u3002OMat24\u306f\u5e73\u8861\u70b9\u304b\u3089\u96e2\u308c\u305f\u529b\u304c\u5927\u304d\u3044\u9818\u57df\u306e\u30c7\u30fc\u30bf\u304c\u652f\u914d\u7684\u3067\u3042\u308b\u306e\u306b\u5bfe\u3057\u3001MPtrj\u306f\u5e73\u8861\u70b9\u4ed8\u8fd1\u306e\u529b\u304c\u5c0f\u3055\u3044\u9818\u57df\u306b\u96c6\u4e2d\u3057\u3066\u3044\u308b\u3002MatPES\u306f\u4e21\u9818\u57df\u3092\u30d0\u30e9\u30f3\u30b9\u3088\u304f\u7db2\u7f85\u3057\u3066\u3044\u308b\u306e\u304c\u7279\u5fb4\u3067\u3042\u308b\u3002<a href=\"https:\/\/arxiv.org\/html\/2503.04070v1\" rel=\"nofollow noopener\" target=\"_blank\">Kaplan (2025) Fig2<\/a>\u3092\u53c2\u8003\u306b\u7b46\u8005\u4f5c\u6210\u3002<\/p>\n\n\n\n<p>MPTrj (Materials Project) \u306e\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306f\u69cb\u9020\u6700\u9069\u5316\u8a08\u7b97\u306e\u8ecc\u8de1\u30c7\u30fc\u30bf\u3067\u3042\u308b\u305f\u3081\u3001\u30c7\u30fc\u30bf\u306e\u5927\u534a\u304c\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u4f4e\u3044\u5e73\u8861\u70b9\u4ed8\u8fd1\u306b\u504f\u3063\u3066\u3044\u308b\u3068\u3044\u3046\u554f\u984c\u70b9\u304c\u3042\u308a\u307e\u3059\u3002\u4e00\u65b9\u3067\u3001OMat24\u306e\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306f\u7b2c\u4e00\u539f\u7406\u5206\u5b50\u52d5\u529b\u5b66\u30c7\u30fc\u30bf\u3092\u5927\u91cf\u306b\u542b\u307f\u3001\u9ad8\u30a8\u30cd\u30eb\u30ae\u30fc\u72b6\u614b\u306e\u30c7\u30fc\u30bf\u306f\u8c4a\u5bcc\u3060\u304c\u3001\u5e73\u8861\u72b6\u614b\u4ed8\u8fd1\u306e\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0\u5bc6\u5ea6\u304c\u76f8\u5bfe\u7684\u306b\u4f4e\u3044\u3068\u3044\u3046\u554f\u984c\u70b9\u304c\u3042\u308a\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u3053\u308c\u306b\u5bfe\u3057\u3066MatPES\u3067\u306f\u3001\u5e73\u8861\u70b9\u4ed8\u8fd1\u3068\u3001\u305d\u3053\u304b\u3089\u9069\u5ea6\u306b\u96e2\u308c\u305f\u975e\u5e73\u8861\u72b6\u614b\u306e\u30d0\u30e9\u30f3\u30b9\u3092\u91cd\u8996\u3057\u3066\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3092\u69cb\u7bc9\u3057\u3066\u3044\u307e\u3059\u3002\u307e\u305f\u300c2DIRECT\u300d\u3068\u547c\u3070\u308c\u308b\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0\u624b\u6cd5\u3092\u7528\u3044\u3066\u3001\u69cb\u9020\u7684\u30fb\u5316\u5b66\u7684\u306b\u91cd\u8907\u306e\u5c11\u306a\u3044\u30c7\u30fc\u30bf\u3092\u53b3\u9078\u3057\u3066\u3044\u307e\u3059\u3002\u305d\u306e\u7d50\u679c\u3001\u7d0440\u4e07\u69cb\u9020\u3068\u3044\u3046\u6bd4\u8f03\u7684\u5c0f\u898f\u6a21\u306a\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306a\u304c\u3089\u3001\u7d041\u5104\u4ef6\u3082\u306e\u69cb\u9020\u3092\u542b\u3080OMat24\u3067\u5b66\u7fd2\u3055\u305b\u305f\u30e2\u30c7\u30eb\u3068\u540c\u7b49\u4ee5\u4e0a\u306e\u6027\u80fd\u3092\u9054\u6210\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u3053\u306e\u5831\u544a\u306f\u3001\u4f3c\u305f\u3088\u3046\u306a\u5b89\u5b9a\u69cb\u9020\u3092\u7121\u6570\u306b\u5b66\u7fd2\u3055\u305b\u308b\u3088\u308a\u3082\u3001\u30e2\u30c7\u30eb\u306b\u3068\u3063\u3066\u672a\u77e5\u306e\u9818\u57df\u3084\u7269\u7406\u7684\u306b\u91cd\u8981\u306a\u9818\u57df\u3092\u30d0\u30e9\u30f3\u30b9\u3088\u304f\u5b66\u7fd2\u3055\u305b\u308b\u65b9\u304c\u3001\u8a08\u7b97\u30b3\u30b9\u30c8\u5bfe\u52b9\u679c\uff08\u30c7\u30fc\u30bf\u52b9\u7387\uff09\u304c\u9ad8\u3044\u3053\u3068\u3092\u793a\u5506\u3057\u3066\u3044\u307e\u3059 \u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u69cb\u9020\u591a\u69d8\u6027\u3092\u78ba\u4fdd\u3059\u308b\u305f\u3081\u306e\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0\u6226\u7565<\/h2>\n\n\n\n<p>\u305d\u308c\u3067\u306f\u5177\u4f53\u7684\u306b\u3069\u306e\u3088\u3046\u306b\u3059\u308c\u3070\u300c\u591a\u69d8\u6027\u300d\u3092\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306b\u542b\u3081\u308b\u3053\u3068\u304c\u3067\u304d\u308b\u306e\u3067\u3057\u3087\u3046\u304b? <a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.chemrev.4c00572\" rel=\"nofollow noopener\" target=\"_blank\">Kulichenko\u3089 (2024)<\/a> [9]\u304cChemical Review\u306b\u767a\u8868\u3057\u305f\u7dcf\u8aac\u3067\u306f\u3001\u69cb\u9020\u591a\u69d8\u6027\u3092\u78ba\u4fdd\u3059\u308b\u305f\u3081\u306b\u4ee5\u4e0b\u306e\u3088\u3046\u306a\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0\u6226\u7565\u304c\u63d0\u6848\u3055\u308c\u3066\u3044\u307e\u3059 \u3002<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li><strong>\u80fd\u52d5\u5b66\u7fd2 (Active Learning):<\/strong> \u30e2\u30c7\u30eb\u306e\u4e88\u6e2c\u4e0d\u78ba\u5b9f\u6027\u304c\u9ad8\u3044\u9818\u57df\u3092\u91cd\u70b9\u7684\u306b\u8a08\u7b97\u30fb\u5b66\u7fd2\u3055\u305b\u308b\u3053\u3068\u3067\u3001\u4eba\u9593\u306e\u30d0\u30a4\u30a2\u30b9\u3092\u6392\u9664\u3057\u3064\u3064\u3001\u6700\u5c0f\u9650\u306e\u30b3\u30b9\u30c8\u3067\u30c7\u30fc\u30bf\u306e\u591a\u69d8\u6027\u3092\u6700\u5927\u5316\u3059\u308b\u3002<\/li>\n\n\n\n<li><strong>\u30ec\u30a2\u30a4\u30d9\u30f3\u30c8\u63a2\u7d22\u624b\u6cd5:<\/strong> \u901a\u5e38\u306eMD\u3067\u306f\u5230\u9054\u56f0\u96e3\u306a\u9818\u57df\u3092\u63a2\u7d22\u3059\u308b\u305f\u3081\u306b\u3001\u30e1\u30bf\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u3084\u3001\u30e2\u30c7\u30eb\u306e\u4e0d\u78ba\u5b9f\u6027\u3092\u30d0\u30a4\u30a2\u30b9\u3068\u3057\u3066\u5229\u7528\u3059\u308b\u4e0d\u78ba\u5b9f\u6027\u99c6\u52d5\u30c0\u30a4\u30ca\u30df\u30af\u30b9\u3001\u9077\u79fb\u72b6\u614b\u30b5\u30f3\u30d7\u30ea\u30f3\u30b0\u306a\u3069\u3092\u6d3b\u7528\u3059\u308b\u3002<\/li>\n<\/ul>\n\n\n\n<h2 class=\"wp-block-heading\">Matlantis\u306b\u304a\u3051\u308b\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u69cb\u7bc9<\/h2>\n\n\n\n<p>\u3053\u3053\u307e\u3067\u306b\u8ff0\u3079\u305f\u300c\u975e\u5e73\u8861\u30fb\u4e0d\u5b89\u5b9a\u69cb\u9020\u30c7\u30fc\u30bf\u306e\u91cd\u8981\u6027\u300d\u306f\u30012024-2025\u5e74\u306e\u6700\u65b0\u7814\u7a76\u306b\u3088\u3063\u3066\u518d\u8a55\u4fa1\u3055\u308c\u305f\u3082\u306e\u3067\u3059\u304c\u3001\u3053\u306e\u6226\u7565\u3092\u3044\u3061\u65e9\u304f\u5b9f\u8df5\u3057\u3066\u5b9f\u7528\u5316\u3057\u305f\u4f8b\u304cMatlantis\u306b\u642d\u8f09\u3055\u308c\u3066\u3044\u308bPFP\u3067\u3059\u3002<\/p>\n\n\n\n<p>2022\u5e74\u306bNature Communications\u3067\u767a\u8868\u3055\u308c\u305f<a href=\"https:\/\/www.nature.com\/articles\/s41467-022-30687-9\" rel=\"nofollow noopener\" target=\"_blank\">PFP\u306e\u8ad6\u6587<\/a> [10]\u306b\u304a\u3044\u3066\u3001\u958b\u767a\u30c1\u30fc\u30e0\u306f<strong>\u300c\u65e2\u5b58\u306e\u5b89\u5b9a\u69cb\u9020\u3092\u96c6\u3081\u308b\u306e\u3067\u306f\u306a\u304f\u3001\u30e2\u30c7\u30eb\u306e\u9811\u5065\u6027\u3068\u6c4e\u7528\u6027\u3092\u9ad8\u3081\u308b\u305f\u3081\u306b\u3001\u4e0d\u5b89\u5b9a\u306a\u69cb\u9020\u3092\u7a4d\u6975\u7684\u306b\u53ce\u96c6\u3057\u305f\uff08We aggressively gathered a dataset containing unstable structures\uff09\u300d<\/strong>\u3068\u3044\u3063\u305f\u6226\u7565\u3092\u793a\u3057\u3066\u3044\u307e\u3059 \u3002<\/p>\n\n\n\n<p>\u5177\u4f53\u7684\u306b\u306f\u3001\u4ee5\u4e0b\u306e\u3088\u3046\u306a\u4e0d\u5b89\u5b9a\u306a\u72b6\u614b\u3092\u610f\u56f3\u7684\u306b\u7db2\u7f85\u3059\u308b\u30a2\u30d7\u30ed\u30fc\u30c1\u3092PFP\u958b\u767a\u6642\u70b9(2021\u5e74)\u3067\u65e2\u306b\u5b9f\u8df5\u3057\u3066\u3044\u307e\u3059 [<a href=\"https:\/\/speakerdeck.com\/matlantis\/pfp-cai-liao-tan-suo-notamenofan-yong-neural-network-potential-zhong-xiang-20220422polsemina\" rel=\"nofollow noopener\" target=\"_blank\">11<\/a>, <a href=\"https:\/\/speakerdeck.com\/matlantis\/matlantisniip-merareta-ji-shu-si-xiang-gao-ben-matlantis-user-conference\" rel=\"nofollow noopener\" target=\"_blank\">12<\/a>]\u3002&nbsp;<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li>\u7d50\u6676\u69cb\u9020\u5185\u306e\u5143\u7d20\u3092\u4e0d\u898f\u5247\u306b\u7f6e\u63db\u3059\u308b<\/li>\n\n\n\n<li>\u591a\u69d8\u306a\u5143\u7d20\u304c\u5171\u5b58\u3059\u308b\u7121\u79e9\u5e8f\u306a\u69cb\u9020\u3092\u4f5c\u308b<\/li>\n\n\n\n<li>\u6e29\u5ea6\u3084\u5bc6\u5ea6\u3092\u5927\u304d\u304f\u5909\u5316\u3055\u305b\u3066\u3001\u5e73\u8861\u304b\u3089\u96e2\u308c\u305f\u72b6\u614b\u3092\u4f5c\u308a\u51fa\u3059<\/li>\n\n\n\n<li>\u9ad8\u6e29\u5206\u5b50\u52d5\u529b\u5b66\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3084\u80fd\u52d5\u5b66\u7fd2\u3092\u99c6\u4f7f\u3057\u3066\u3001\u5e83\u7bc4\u306a\u5316\u5b66\u7a7a\u9593\u3092\u30ab\u30d0\u30fc\u3059\u308b<\/li>\n<\/ul>\n\n\n\n<p>\u3053\u306e\u3088\u3046\u306a\u300c\u30c7\u30fc\u30bf\u91cf\u3060\u3051\u3067\u306a\u304f\u8cea\uff08\u591a\u69d8\u6027\uff09\u3082\u91cd\u8996\u3059\u308b\u300d\u3068\u3044\u3046\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u69cb\u7bc9\u6226\u7565\u3053\u305d\u304c\u3001PFP\u304c\u672a\u77e5\u306e\u6750\u6599\u3084\u8907\u96d1\u306a\u5316\u5b66\u53cd\u5fdc\u306b\u5bfe\u3057\u3066\u3082\u9ad8\u3044\u6c4e\u7528\u6027\u3068\u5805\u7262\u6027\u3092\u767a\u63ee\u3067\u304d\u308b\u7406\u7531\u3060\u3068\u8a00\u3048\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u307e\u305f\u3001PFP\u306e\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306f2021\u5e74\u306bMatlantis\u306e\u30b5\u30fc\u30d3\u30b9\u3092\u958b\u59cb\u3057\u3066\u4ee5\u6765\u3001\u5b9f\u969b\u306e\u6750\u6599\u958b\u767a\u306b\u643a\u308f\u308b\u304a\u5ba2\u69d8\u306e\u30d5\u30a3\u30fc\u30c9\u30d0\u30c3\u30af\u3092\u5f97\u306a\u304c\u3089\u7d99\u7d9a\u7684\u306b\u30a2\u30c3\u30d7\u30c7\u30fc\u30c8\u3057\u7d9a\u3051\u3066\u3044\u308b\u70b9\u3082\u3001\u4ed6\u306e\u516c\u958b\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3068\u6bd4\u8f03\u3057\u305f\u969b\u306e\u5f37\u307f\u306e\u4e00\u3064\u3068\u306a\u3063\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<h1 class=\"wp-block-heading\">(3) MLIP\u306e\u691c\u8a3c\u65b9\u6cd5<\/h1>\n\n\n\n<p>\u30e2\u30c7\u30eb\u3092\u4f5c\u6210\u3057\u305f\u5f8c\u3001\u305d\u306e\u6b63\u3057\u3055\u3092\u3069\u3046\u691c\u8a3c\u3059\u308b\u304b\u3082\u91cd\u8981\u306a\u8ab2\u984c\u3067\u3059\u3002 \u5f93\u6765\u306f\u3001\u9759\u7684\u306a\u69cb\u9020\u306b\u5bfe\u3059\u308b\u30a8\u30cd\u30eb\u30ae\u30fc\u3084\u529b\u306e\u4e88\u6e2c\u8aa4\u5dee\uff08MAE\u306a\u3069\uff09\u304c\u91cd\u8996\u3055\u308c\u3066\u304d\u307e\u3057\u305f\u304c\u3001\u3053\u308c\u3060\u3051\u3067\u306f\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u6642\u306e\u4e0d\u81ea\u7136\u306a\u6319\u52d5\uff08\u69cb\u9020\u7834\u7dbb\u3084\u7570\u5e38\u306a\u7269\u7406\u6319\u52d5\uff09\u3092\u9632\u3052\u306a\u3044\u30b1\u30fc\u30b9\u304c\u3042\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3053\u3046\u3057\u305f\u8ab2\u984c\u306b\u5bfe\u3057\u3001\u8fd1\u5e74\u3067\u306f\u300c\u9759\u7684\u306a\u8aa4\u5dee\u300d\u3088\u308a\u3082\u300c\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u7d50\u679c\u3084\u7269\u6027\u5024\u300d\u3092\u91cd\u8996\u3059\u308b\u691c\u8a3c\u624b\u6cd5\u304c\u4e3b\u6d41\u306b\u306a\u308a\u3064\u3064\u3042\u308a\u307e\u3059\u3002\u4f8b\u3048\u3070\u3001<a href=\"https:\/\/arxiv.org\/abs\/2509.20630\" rel=\"nofollow noopener\" target=\"_blank\"><strong>MLIP Arena (2025)<\/strong><\/a> [13]\u3084<a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acsmaterialslett.5c00093\" rel=\"nofollow noopener\" target=\"_blank\"><strong>CHIPS-FF (2025)<\/strong><\/a> [14]\u3068\u3044\u3063\u305f\u6700\u65b0\u306e\u30d9\u30f3\u30c1\u30de\u30fc\u30af\u306f\u3001\u5171\u901a\u3057\u3066\u300c\u7269\u7406\u91cf\u306e\u59a5\u5f53\u6027\u300d\u3092\u8a55\u4fa1\u8ef8\u306b\u636e\u3048\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li><strong>MLIP Arena:<\/strong> \u5358\u306b\u8aa4\u5dee\u30d9\u30fc\u30b9\u306e\u56de\u5e30\u6307\u6a19\u306b\u5408\u308f\u305b\u308b\u3060\u3051\u3067\u306a\u304f\u3001\u30a8\u30cd\u30eb\u30ae\u30fc\u4fdd\u5b58\u5247\u304c\u5b88\u3089\u308c\u3066\u3044\u308b\u304b\u3001\u539f\u5b50\u9593\u8ddd\u96e2\u304c\u6975\u7aef\u306b\u8fd1\u3065\u3044\u305f\u969b\u306b\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u66f2\u7dda\u304c\u4e0d\u81ea\u7136\u306a\u6319\u52d5\u3092\u793a\u3055\u306a\u3044\u304b\u3001\u3068\u3044\u3063\u305f\u7269\u7406\u30e2\u30c7\u30eb\u3068\u3057\u3066\u306e\u7d20\u6027\u306e\u826f\u3055\u3082\u30c1\u30a7\u30c3\u30af\u3057\u3066\u3044\u307e\u3059\u3002\u307e\u305f\u6975\u7aef\u306a\u9ad8\u6e29\u30fb\u9ad8\u5727\u6761\u4ef6\u4e0b\u3067\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u304c\u7834\u7dbb\u3057\u306a\u3044\u304b\u3068\u3044\u3046\u30b9\u30c8\u30ec\u30b9\u30c6\u30b9\u30c8\u306a\u3069\u3082\u30d9\u30f3\u30c1\u30de\u30fc\u30af\u3068\u3057\u3066\u3044\u307e\u3059\u3002<\/li>\n\n\n\n<li><strong>CHIPS-FF: <\/strong>\u5f3e\u6027\u7387\u3001\u30d5\u30a9\u30ce\u30f3\u30d0\u30f3\u30c9\u69cb\u9020\u3001\u6b20\u9665\u5f62\u6210\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u3044\u3063\u305f\u3001\u6750\u6599\u958b\u767a\u306e\u73fe\u5834\u3067\u5fc5\u8981\u3068\u306a\u308b\u5177\u4f53\u7684\u306a\u7269\u6027\u5024\u306e\u518d\u73fe\u6027\u3092\u8a55\u4fa1\u3057\u3066\u3044\u307e\u3059\u3002<\/li>\n<\/ul>\n\n\n\n<p>Matlantis\u306ePFP\u306b\u304a\u3044\u3066\u3082\u3001\u5358\u306b\u30a8\u30cd\u30eb\u30ae\u30fc\u30fb\u529b\u306e\u691c\u8a3c\u306e\u307f\u306b\u3068\u3069\u307e\u3089\u305a\u3001\u69d8\u3005\u306a\u6750\u6599\u7269\u6027\u306b\u3064\u3044\u3066\u591a\u89d2\u7684\u306a\u691c\u8a3c\u3092\u7d4c\u3066\u3001\u7269\u7406\u7684\u306b\u59a5\u5f53\u306a\u6c4e\u7528\u529b\u5834\u3068\u3057\u3066\u63d0\u4f9b\u3055\u308c\u3066\u3044\u307e\u3059\u3002PFP\u306e\u691c\u8a3c\u7d50\u679c\u306e\u4e00\u90e8\u306f\u4ee5\u4e0b\u306e\u30da\u30fc\u30b8\u3067\u3082\u516c\u958b\u3057\u3066\u304a\u308a\u307e\u3059\u306e\u3067\u305c\u3072\u3054\u89a7\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n<ul class=\"wp-block-list\">\n<li><a href=\"https:\/\/matlantis.com\/ja\/product\/validation\/\">PFP\u306e\u4e88\u6e2c\u6027\u80fd<\/a> (\u6db2\u4f53\u5bc6\u5ea6\u3001\u76f8\u56f3\u306a\u3069\u306e\u691c\u8a3c)<\/li>\n\n\n\n<li><a href=\"https:\/\/matlantis.com\/ja\/product\/comparison\/\">\u30aa\u30fc\u30d7\u30f3\u30bd\u30fc\u30b9MLIP\u3068\u306e\u6bd4\u8f03<\/a> (\u683c\u5b50\u71b1\u4f1d\u5c0e\u7387\u3001\u8868\u9762\u30a8\u30cd\u30eb\u30ae\u30fc)<\/li>\n\n\n\n<li>PFN\u30d6\u30ed\u30b0: <a href=\"https:\/\/tech.preferred.jp\/ja\/blog\/benchmark-surface-energies-with-pfp\/\" rel=\"nofollow noopener\" target=\"_blank\">PFP\u3092\u7528\u3044\u305f\u8868\u9762\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u30d9\u30f3\u30c1\u30de\u30fc\u30af<\/a><\/li>\n\n\n\n<li>PFN\u30d6\u30ed\u30b0: <a href=\"https:\/\/tech.preferred.jp\/ja\/blog\/lattice-thermal-conductivity-calculation-with-pfp\/\" rel=\"nofollow noopener\" target=\"_blank\">PFP\u3092\u7528\u3044\u305fPFP\u3092\u7528\u3044\u305f\u683c\u5b50\u71b1\u4f1d\u5c0e\u7387\u8a08\u7b97<\/a><\/li>\n<\/ul>\n\n\n\n<h1 class=\"wp-block-heading\">\u307e\u3068\u3081<\/h1>\n\n\n\n<p>\u672c\u8a18\u4e8b\u3067\u306f\u3001\u6a5f\u68b0\u5b66\u7fd2\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb (MLIP) \u3092\u652f\u3048\u308b\u4ee5\u4e0b\u306e3\u3064\u306e\u6280\u8853\u8981\u7d20\u306b\u3064\u3044\u3066\u89e3\u8aac\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<ol class=\"wp-block-list\">\n<li><strong>\u30a2\u30fc\u30ad\u30c6\u30af\u30c1\u30e3\u306e\u9032\u5316<\/strong>: \u8a18\u8ff0\u5b50\u30d9\u30fc\u30b9\u304b\u3089\u3001\u5e7e\u4f55\u5b66\u7684\u5bfe\u79f0\u6027\u3092\u8003\u616e\u3057\u305f\u30b0\u30e9\u30d5\u30cb\u30e5\u30fc\u30e9\u30eb\u30cd\u30c3\u30c8\u30ef\u30fc\u30af\u3078\u306e\u79fb\u884c<\/li>\n\n\n\n<li><strong>\u5b66\u7fd2\u30c7\u30fc\u30bf\u306e\u591a\u69d8\u6027<\/strong>: \u300c\u7cfb\u7d71\u7684\u8edf\u5316\u300d\u3092\u9632\u3050\u305f\u3081\u3001\u5e73\u8861\u72b6\u614b\u3060\u3051\u3067\u306a\u304f\u975e\u5e73\u8861\u30fb\u4e0d\u5b89\u5b9a\u69cb\u9020\u3092\u30d0\u30e9\u30f3\u30b9\u3088\u304f\u5b66\u7fd2\u3055\u305b\u308b\u91cd\u8981\u6027<\/li>\n\n\n\n<li><strong>\u5b9f\u7528\u7684\u306a\u691c\u8a3c\u624b\u6cd5<\/strong>: \u9759\u7684\u306a\u8aa4\u5dee\u3060\u3051\u3067\u306a\u304f\u3001\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u306e\u5b89\u5b9a\u6027\u3084\u7269\u7406\u91cf\u306e\u518d\u73fe\u6027\u3092\u91cd\u8996\u3059\u308b\u30c8\u30ec\u30f3\u30c9<\/li>\n<\/ol>\n\n\n\n<p>\u7279\u306b\u3001\u5f0a\u793e\u304c\u63d0\u4f9b\u3059\u308b\u6c4e\u7528\u539f\u5b50\u30ec\u30d9\u30eb\u30b7\u30df\u30e5\u30ec\u30fc\u30bf\u30fc\u300cMatlantis\u300d\u306b\u642d\u8f09\u3055\u308c\u3066\u3044\u308bPFP\u304c\u30012021\u5e74\u306e\u958b\u767a\u5f53\u521d\u304b\u3089\u300c\u4e0d\u5b89\u5b9a\u306a\u69cb\u9020\u300d\u3092\u7a4d\u6975\u7684\u306b\u5b66\u7fd2\u3055\u305b\u308b\u6226\u7565\u3092\u3068\u3063\u3066\u3044\u305f\u3053\u3068\u306f\u3001\u6700\u65b0\u306e\u7814\u7a76\u30c8\u30ec\u30f3\u30c9\u3068\u3082\u5408\u81f4\u3057\u3066\u304a\u308a\u3001\u305d\u306e\u5148\u9032\u6027\u3068\u59a5\u5f53\u6027\u304c\u6539\u3081\u3066\u88cf\u4ed8\u3051\u3089\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>MLIP\u306e\u767b\u5834\u306f\u3001\u8a08\u7b97\u5316\u5b66\u306b\u304a\u3051\u308b\u63a2\u7d22\u9818\u57df\u3092\u5287\u7684\u306b\u62e1\u5f35\u3057\u307e\u3057\u305f\u3002\u7b2c\u4e00\u539f\u7406\u30ec\u30d9\u30eb\u306e\u7cbe\u5ea6\u3092\u7dad\u6301\u3057\u305f\u307e\u307e\u3001\u6570\u5343\u304b\u3089\u6570\u4e07\u3092\u8d85\u3048\u308b\u539f\u5b50\u304c\u95a2\u4e0e\u3059\u308b\u8907\u96d1\u306a\u7269\u7406\u73fe\u8c61\u3092\u3001\u5b9f\u7528\u7684\u306a\u6642\u9593\u3067\u8ffd\u8de1\u3067\u304d\u308b\u3088\u3046\u306b\u306a\u308a\u307e\u3057\u305f\u3002MLIP\u306b\u3088\u308b\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u6280\u8853\u306e\u9032\u5c55\u306f\u3001\u6750\u6599\u958b\u767a\u306e\u5728\u308a\u65b9\u305d\u306e\u3082\u306e\u3092\u5927\u304d\u304f\u5909\u3048\u3088\u3046\u3068\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<h1 class=\"wp-block-heading\">\u53c2\u8003\u6587\u732e<\/h1>\n\n\n\n<p>[1] <a href=\"https:\/\/journals.aps.org\/prl\/abstract\/10.1103\/PhysRevLett.98.146401\" rel=\"nofollow noopener\" target=\"_blank\">J. Behler and M. Parrinello \u201cGeneralized Neural-Nerwork Representation of High-Dimensional Potential-Energy Surfaces\u201d Phys. Rev. Lett. (2007).<\/a><\/p>\n\n\n\n<p>[2] <a href=\"https:\/\/journals.aps.org\/prl\/abstract\/10.1103\/PhysRevLett.104.136403\" rel=\"nofollow noopener\" target=\"_blank\">A. P. Bart\u00f3k et al., \u201cOn Representing Chemical Environments\u201d Phys. Rev. B. (2013).<\/a><\/p>\n\n\n\n<p>[3] \u5ca1\u91ce\u539f\u5927\u8f14\uff0e\u300e\u5bfe\u79f0\u6027\u3068\u6a5f\u68b0\u5b66\u7fd2\u300f\uff0e\u5ca9\u6ce2\u66f8\u5e97\uff0c2025\uff0e<\/p>\n\n\n\n<p>[4] <a href=\"https:\/\/arxiv.org\/abs\/2405.07105\" rel=\"nofollow noopener\" target=\"_blank\">B. Deng et al., \u201cOvercoming Systematic Softening in Universal Machine Learning Interatomic Potentials by Fine-tuning\u201d arXiv (2024).<\/a><\/p>\n\n\n\n<p>[5] <a href=\"https:\/\/arxiv.org\/abs\/2503.04070v1\" rel=\"nofollow noopener\" target=\"_blank\">A. D. Kaplan et al., \u201cA Foundational Potential Energy Surface Dataset for Materials\u201d arXiv (2025).<\/a><\/p>\n\n\n\n<p>[6] MatPES \u30c7\u30fc\u30bf\u30bb\u30c3\u30c8: <a href=\"https:\/\/materialsproject-contribs.s3.amazonaws.com\/index.html#MatPES_2025_1\/\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/materialsproject-contribs.s3.amazonaws.com\/index.html#MatPES_2025_1\/<\/a><\/p>\n\n\n\n<p>[7] OMat24 \u30c7\u30fc\u30bf\u30bb\u30c3\u30c8: <a href=\"https:\/\/huggingface.co\/datasets\/facebook\/OMAT24\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/huggingface.co\/datasets\/facebook\/OMAT24<\/a><\/p>\n\n\n\n<p>[8] MPTraj \u30c7\u30fc\u30bf\u30bb\u30c3\u30c8: <a href=\"https:\/\/matbench-discovery.materialsproject.org\/data\/mptrj\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/matbench-discovery.materialsproject.org\/data\/mptrj<\/a><\/p>\n\n\n\n<p>[9] <a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.chemrev.4c00572\" rel=\"nofollow noopener\" target=\"_blank\">M. Kulichenko et al., \u201cData Generation for Machine Learning Interatomic Potentials and Beyond\u201d Chem. Rev. (2024).<\/a><\/p>\n\n\n\n<p>[10] <a href=\"https:\/\/www.nature.com\/articles\/s41467-022-30687-9\" rel=\"nofollow noopener\" target=\"_blank\">S. Takamoto et al., \u201cTowards Universal Neural Network Potential for Material Discovery Applicable to Arbitrary Combination of 45 Elements\u201d Nat. Commn. (2022)<\/a><\/p>\n\n\n\n<p>[11] <a href=\"https:\/\/speakerdeck.com\/matlantis\/pfp-cai-liao-tan-suo-notamenofan-yong-neural-network-potential-zhong-xiang-20220422polsemina\" rel=\"nofollow noopener\" target=\"_blank\">\u300cPFP: \u6750\u6599\u63a2\u7d22\u306e\u305f\u3081\u306e\u6c4e\u7528Neural Network Potential\u300d\u4e2d\u90f7\u8003\u7950<\/a><\/p>\n\n\n\n<p>[12] <a href=\"https:\/\/speakerdeck.com\/matlantis\/matlantisniip-merareta-ji-shu-si-xiang-gao-ben-matlantis-user-conference\" rel=\"nofollow noopener\" target=\"_blank\">\u300cMatlantis\u306b\u8fbc\u3081\u3089\u308c\u305f\u6280\u8853\u30fb\u601d\u60f3\u300d \u9ad8\u672c\u8061\u3001Matlantis User Conference 2022<\/a><\/p>\n\n\n\n<p>[13] <a href=\"https:\/\/arxiv.org\/abs\/2509.20630\" rel=\"nofollow noopener\" target=\"_blank\">Y. Chiang et al., \u201cMLIP Arena: Advancing Fairness and Transparency in Machine Learning Interatomic Potentials via an Open, Accessible Benchmark Platform\u201d arXiv (2025).<\/a><\/p>\n\n\n\n<p>[14] <a href=\"https:\/\/pubs.acs.org\/doi\/10.1021\/acsmaterialslett.5c00093\" rel=\"nofollow noopener\" target=\"_blank\">D. Wines and K. Choudhary \u201cCHIPS-FF: Evaluating Universal Machine Learning Force Fields for Material Properties\u201d ACS Materials Lett. (2025)<\/a><\/p>\n","protected":false},"featured_media":5959,"template":"","blog_tag":[135,118],"class_list":["post-5953","pfnblog","type-pfnblog","status-publish","has-post-thumbnail","hentry","blog_tag-mlip","blog_tag-explainer"],"acf":[],"_links":{"self":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/pfnblog\/5953","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/pfnblog"}],"about":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/types\/pfnblog"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media\/5959"}],"wp:attachment":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media?parent=5953"}],"wp:term":[{"taxonomy":"blog_tag","embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/blog_tag?post=5953"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}