{"id":1499,"date":"2024-02-29T15:17:21","date_gmt":"2024-02-29T06:17:21","guid":{"rendered":"https:\/\/matlantis.com\/?post_type=news&#038;p=1499"},"modified":"2024-04-04T11:03:59","modified_gmt":"2024-04-04T02:03:59","slug":"pfp-validation-for-public-v5-0-0","status":"publish","type":"news","link":"https:\/\/matlantis.com\/ja\/news\/pfp-validation-for-public-v5-0-0\/","title":{"rendered":"PFP\u30e2\u30c7\u30eb v5.0.0\u30ea\u30ea\u30fc\u30b9\uff08\u30e1\u30b8\u30e3\u30fc\u30a2\u30c3\u30d7\u30c7\u30fc\u30c8\uff09\u306e\u304a\u77e5\u3089\u305b"},"content":{"rendered":"\n<h2 class=\"has-text-color wp-block-heading\" style=\"color:#083090\">\u6982\u8981<\/h2>\n\n\n\n<p>2021\u5e747\u6708\u306eMatlantis\u306e\u30ea\u30ea\u30fc\u30b9\u4ee5\u964d\u3001\u30b3\u30a2\u6280\u8853\u3068\u306a\u308bNNP (Neural Network Potential )\u3067\u3042\u308bPFP (Preferred Potential) [1] \u306f\u7d04\u534a\u5e74\u306b1\u56de\u306e\u30a2\u30c3\u30d7\u30c7\u30fc\u30c8\u3092\u884c\u3044\u30012024\u5e742\u6708\u73fe\u5728\u3067\u306f\u6700\u65b0\u7248\u3068\u306a\u308bv5.0.0\u304c\u63d0\u4f9b\u3055\u308c\u3066\u3044\u307e\u3059\u3002<br> \u3053\u3053\u3067\u306f\u3001\u6700\u65b0\u7248\u3068\u306a\u308bv5.0.0\u306e\u691c\u8a3c\u7d50\u679c\u306b\u3064\u3044\u3066\u7d39\u4ecb\u3044\u305f\u3057\u307e\u3059\u3002 <\/p>\n\n\n\n<h2 class=\"has-text-color wp-block-heading\" style=\"color:#083090\">\u7d50\u679c<\/h2>\n\n\n\n<p><strong>Matbench Discovery\u306b\u3088\u308b\u30d9\u30f3\u30c1\u30de\u30fc\u30af<\/strong><\/p>\n\n\n\n<p>Matbench Discovery [2] \u306f\u3001\u65b0\u3057\u3044\u5b89\u5b9a\u306a\u7121\u6a5f\u7d50\u6676\u3092\u63a2\u7d22\u3059\u308b\u3053\u3068\u3092\u60f3\u5b9a\u3057\u305f\u30d9\u30f3\u30c1\u30de\u30fc\u30af\u3067\u3059\u3002 Materials Project [3]\u306e\u69cb\u9020\u3092\u5143\u7d20\u7f6e\u63db\u3059\u308b\u3053\u3068\u3067\u751f\u6210\u3057\u305f\u69cb\u9020\uff08WBM Dataset [4]\uff09\u3092\u5165\u529b\u3068\u3057\u3066\u3001\u69cb\u9020\u6700\u9069\u5316\u3092\u884c\u3044\u5f62\u6210\u30a8\u30cd\u30eb\u30ae\u30fc\u306a\u3069\u3092\u8a08\u7b97\u3057\u305f\u7d50\u679c\u3092\u3001DFT (Density Functional Theory) \u306b\u3088\u308b\u7d50\u679c\u3068\u6bd4\u8f03\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u6ce8\u610f\u70b9\u3068\u3057\u3066\u3001Matbench Discovery\u306fAc\u304b\u3089Pu\u307e\u3067\u306e\u30a2\u30af\u30c1\u30ce\u30a4\u30c9\u306e\u4e00\u90e8\u3092\u5bfe\u8c61\u3068\u3057\u3066\u3044\u308b\u4e00\u65b9\u3067\u3001PFP\u306f\u3053\u308c\u3089\u306e\u5143\u7d20\u306b\u5bfe\u5fdc\u3057\u3066\u3044\u307e\u305b\u3093\u3002\u305d\u306e\u305f\u3081\u3001\u3053\u308c\u3089\u306e\u5143\u7d20\u304c\u542b\u307e\u308c\u308b\u69cb\u9020\u306f\u4ee5\u4e0b\u306e\u7d50\u679c\u304b\u3089\u9664\u5916\u3055\u308c\u3066\u3044\u307e\u3059\u3002\u307e\u305f\u3001Matbench Discovery\u306eDFT\u6761\u4ef6\u3068PFP\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306eDFT\u6761\u4ef6\u306b\u306f\u5dee\u7570\u304c\u3042\u308a\u307e\u3059\u3002\u3053\u306e\u5dee\u7570\u3092\u5438\u53ce\u3059\u308b\u3053\u3068\u3092\u76ee\u7684\u3068\u3057\u3001\u88dc\u6b63\u3092\u884c\u3063\u3066\u3044\u307e\u3059\u3002\u88dc\u6b63\u306e\u8a73\u7d30\u306b\u3064\u3044\u3066\u306f[\u8a73\u7d30]\u306e\u7ae0\u3092\u53c2\u7167\u3057\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n<p>Matbench Discovery\u306b\u306f\u3001Materials Project [3] \u306e\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3092\u8907\u6570\u306e\u30a2\u30fc\u30ad\u30c6\u30af\u30c1\u30e3\u3067\u5b66\u7fd2\u3057\u305f\u5834\u5408\u306e\u7d50\u679c\u304c\u30ea\u30fc\u30c0\u30fc\u30dc\u30fc\u30c9\u3068\u3057\u3066\u793a\u3055\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>Matbench Discovery\u3067\u306f\u3001\u30bc\u30ed\u6e29\u5ea6\u30fb\u30bc\u30ed\u5727\u529b\u3067\u306e\u76f8\u56f3\u306b\u7740\u76ee\u3057\u307e\u3059\u3002\u76f8\u56f3\u306b\u304a\u3044\u3066\u3001\u71b1\u529b\u5b66\u7684\u306b\u5b89\u5b9a\u306a\u7d50\u6676\u69cb\u9020\u7fa4\u304b\u3089\u306a\u308b\u51f8\u5305(convex hull)\u304b\u3089\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u5dee\u3092energy above hull\u3068\u547c\u3073\u3001\u7d50\u6676\u69cb\u9020\u306e\u5b89\u5b9a\u6027\u306e\u5224\u5b9a\u306b\u7528\u3044\u3089\u308c\u307e\u3059\u3002 \u5b89\u5b9a\u6027\u3092\u5224\u5b9a\u3059\u308b\u969b\u306e\u3057\u304d\u3044\u5024\u3092\u5909\u3048\u306a\u304c\u3089\u3001TPR (true positive ratio, \u771f\u967d\u6027\u7387)\u3068FPR\uff08false positive ratio, \u507d\u967d\u6027\u7387\uff09\u3068\u306e\u95a2\u4fc2\u3092\u793a\u3059\u3001ROC\uff08Receiver Operating Characteristic\uff09\u66f2\u7dda\u3092\u63cf\u3044\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"964\" height=\"459\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/matbench_tpr.png\" alt=\"\" class=\"wp-image-1469\"\/><\/figure>\n\n\n\n<p>ROC\u66f2\u7dda\u306f\u3001x=y\u306e\u76f4\u7dda\u304b\u3089\u96e2\u308c\u3066\u5de6\u4e0a\u306b\u3044\u304f\u307b\u3069\u3001\u3088\u308a\u512a\u308c\u305f\u4e88\u6e2c\u304c\u3067\u304d\u308b\u3053\u3068\u3092\u793a\u3057\u3066\u304a\u308a\u3001PFP v5.0.0\u304c\u4ed6\u306e\u30e2\u30c7\u30eb\u3068\u6bd4\u8f03\u3057\u3066\u512a\u308c\u3066\u3044\u308b\u3053\u3068\u304c\u308f\u304b\u308a\u307e\u3059\u3002Materials Project\u306e\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3068\u6bd4\u3079\u3066\u3001\u3088\u308a\u591a\u69d8\u3067\u5927\u898f\u6a21\u306a\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3092\u7528\u3044\u3066\u5b66\u7fd2\u3055\u305b\u3066\u3044\u308b\u3053\u3068\u304c\u3053\u306e\u8981\u56e0\u3067\u3042\u308b\u3068\u8003\u3048\u3089\u308c\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3042\u308b\u5143\u7d20\u304c\u542b\u307e\u308c\u3066\u3044\u308b\u69cb\u9020\u306b\u5bfe\u3059\u308benergy above hull\u306e\u5143\u7d20\u6bce\u306eMAE\u3092\u3001PFP v5.0.0\u3068\u30ea\u30fc\u30c0\u30fc\u30dc\u30fc\u30c9\u4e0a\u3067\u6700\u3082\u512a\u308c\u3066\u3044\u308b\u30e2\u30c7\u30eb\u3067\u3042\u308bMACE\u3068\u3067\u6bd4\u8f03\u3057\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<div class=\"wp-block-group is-layout-flow wp-block-group-is-layout-flow\">\n<figure class=\"wp-block-table\"><table class=\"has-black-color has-text-color has-fixed-layout\"><tbody><tr><td>PFP v5.0.0<\/td><td>MACE<\/td><\/tr><tr><td><img loading=\"lazy\" decoding=\"async\" width=\"200\" height=\"110\" class=\"wp-image-1470\" style=\"width: 200px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/matbench_pfp_elem_wise.png\" alt=\"\"><\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"200\" height=\"116\" class=\"wp-image-1471\" style=\"width: 200px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/matbench_mace_elem_wise.png\" alt=\"\"><\/td><\/tr><\/tbody><\/table><\/figure>\n\n\n\n<p><\/p>\n<\/div>\n\n\n\n<p>PFP v5.0.0\u3067\u306f\u6975\u7aef\u306bMAE\u304c\u5927\u304d\u3044\u5143\u7d20\u304c\u306a\u304f\u3001\u69d8\u3005\u306a\u5143\u7d20\u306b\u5bfe\u5fdc\u3057\u305f\u6c4e\u7528\u7684\u306a\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3067\u3042\u308b\u3068\u8a00\u3048\u307e\u3059\u3002Mn, Fe, Cr\u306e\u9077\u79fb\u91d1\u5c5e\u306eMAE\u304c\u6bd4\u8f03\u7684\u5927\u304d\u3044\u3067\u3059\u304c\u3001\u3053\u308c\u306f\u3001\u3053\u308c\u3089\u306eDFT\u8a08\u7b97\u304c\u30b9\u30d4\u30f3\u306a\u3069\u306b\u3088\u308a\u96e3\u3057\u3044\u304b\u3089\u3067\u3042\u308b\u3068\u8003\u3048\u3066\u3044\u307e\u3059\u3002 \u307e\u305f\u3001Yb\u306fMACE\u3088\u308aMAE\u304c\u5927\u304d\u3044\u3067\u3059\u304c\u3001\u3053\u308c\u306fYb\u306epseudo potential\u304c\u3001PFP\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3068Materials Project\u3068\u3067\u7570\u306a\u308b\u3082\u306e\u3092\u9078\u629e\u3057\u3066\u3044\u308b\u304b\u3089\u3067\u3042\u308b\u3068\u8003\u3048\u3089\u308c\u307e\u3059\u3002<\/p>\n\n\n\n<p>Matbench Discovery\u3067\u793a\u3055\u308c\u3066\u3044\u308b\u4ed6\u306e\u6307\u6a19\u3092\u4ee5\u4e0b\u306b\u793a\u3057\u307e\u3059\u3002 \u6307\u6a19\u306e\u5b9a\u7fa9\u306f[2]\u3092\u53c2\u7167\u3057\u3066\u304f\u3060\u3055\u3044\u3002 \u3044\u305a\u308c\u3082\u3001PFP v5.0.0\u306f\u9ad8\u3044\u30b9\u30b3\u30a2\u3092\u793a\u3057\u3066\u304a\u308a\u3001\u65b0\u3057\u3044\u5b89\u5b9a\u306a\u7121\u6a5f\u7d50\u6676\u3092\u63a2\u7d22\u3059\u308b\u3068\u3044\u3046\u30bf\u30b9\u30af\u306b\u304a\u3044\u3066\u512a\u308c\u3066\u3044\u308b\u3068\u8a00\u3048\u307e\u3059\u3002\u4ed6\u30e2\u30c7\u30eb\u306e\u5024\u306f2024\u5e742\u670814\u65e5\u306e\u516c\u5f0fWeb\u30da\u30fc\u30b8\u306e\u30ea\u30fc\u30c0\u30fc\u30dc\u30fc\u30c9\u306e\u5024\u3092\u53c2\u7167\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<script>\nvar styleElm = document.createElement('style');\nstyleElm.innerText = '.news__maincontents table td { padding: 5px !important; } .news__maincontents table td:first-child { width: auto !important; }';\ndocument.getElementsByTagName('head').item(0).appendChild(styleElm);\n<\/script>\n\n\n\n<div class=\"wp-block-group is-layout-flow wp-block-group-is-layout-flow\">\n<div class=\"wp-block-columns are-vertically-aligned-center is-layout-flex wp-container-core-columns-is-layout-28f84493 wp-block-columns-is-layout-flex\">\n<div class=\"wp-block-column is-vertically-aligned-center is-layout-flow wp-block-column-is-layout-flow\" style=\"flex-basis:100%\">\n<figure class=\"wp-block-table aligncenter\"><table><tbody><tr><td class=\"has-text-align-left\" data-align=\"left\"><\/td><td class=\"has-text-align-left\" data-align=\"left\"><strong>F1 \u2191<\/strong><\/td><td><strong>DAF \u2191<\/strong><\/td><td><strong>Prec \u2191<\/strong><\/td><td><strong>Acc \u2191<\/strong><\/td><td><strong>TPR \u2191<\/strong><\/td><td><strong>TNR \u2191<\/strong><\/td><td><strong>MAE \u2193<\/strong><\/td><td><strong>RMSE \u2193<\/strong><\/td><td><strong>R2 \u2191<\/strong><\/td><\/tr><tr><td class=\"has-text-align-left\" data-align=\"left\"><strong>PFP v5.0.0<\/strong><\/td><td class=\"has-text-align-left\" data-align=\"left\">0.76<\/td><td>5.26<\/td><td>0.75<\/td><td>0.92<\/td><td>0.77<\/td><td>0.95<\/td><td>0.03<\/td><td>0.07<\/td><td>0.84<\/td><\/tr><tr><td class=\"has-text-align-left\" data-align=\"left\"><strong>PFP v5.0.0 (72elem)<\/strong><\/td><td class=\"has-text-align-left\" data-align=\"left\">0.77<\/td><td>8.16<\/td><td>0.76<\/td><td>0.93<\/td><td>0.79<\/td><td>0.96<\/td><td>0.03<\/td><td>0.07<\/td><td>0.85<\/td><\/tr><tr><td class=\"has-text-align-left\" data-align=\"left\">MACE<\/td><td class=\"has-text-align-left\" data-align=\"left\">0.674<\/td><td>3.1378<\/td><td>0.584<\/td><td>0.885<\/td><td>0.80<\/td><td>0.896<\/td><td>0.06<\/td><td>0.10<\/td><td>0.6770<\/td><\/tr><tr><td class=\"has-text-align-left\" data-align=\"left\">CHGNet<\/td><td class=\"has-text-align-left\" data-align=\"left\">0.61<\/td><td>3.3609<\/td><td>0.512<\/td><td>0.854<\/td><td>0.764<\/td><td>0.876<\/td><td>0.06<\/td><td>0.10<\/td><td>0.69<\/td><\/tr><tr><td class=\"has-text-align-left\" data-align=\"left\">M3GNet<\/td><td class=\"has-text-align-left\" data-align=\"left\">0.57<\/td><td>2.8867<\/td><td>0.445<\/td><td>0.810<\/td><td>0.8077<\/td><td>0.81<\/td><td>0.07<\/td><td>0.121<\/td><td>0.5860<\/td><\/tr><\/tbody><\/table><\/figure>\n<\/div>\n<\/div>\n<\/div>\n\n\n\n<p>PFP v5.0.0 (72elem) \u306f\u3001PFP\u304c\u5bfe\u5fdc\u3057\u3066\u3044\u308b72\u5143\u7d20\u306b\u7d5e\u3063\u305f\u3068\u304d\u306e\u30b9\u30b3\u30a2\u3067\u3059\u3002<br> \u8868\u5185\u306e\u6307\u6a19\u306b\u3064\u3044\u3066\u500b\u5225\u306b\u8aac\u660e\u3057\u307e\u3059\u3002\u8868\u306e\u53f3\u5074\u306eMAE, RMSE, R^2\u3068\u3044\u3063\u305f\u6307\u6a19\u306f\u56de\u5e30\u8aa4\u5dee\u306b\u7d10\u3065\u304f\u91cf\u3067\u3001\u5168\u4f53\u7684\u306a\u305a\u308c\u304c\u5c11\u306a\u3044\u307b\u3069\u826f\u3044\u8a55\u4fa1\u306b\u306a\u308a\u307e\u3059\u3002PFP\u306f\u7279\u306b\u3053\u308c\u3089\u306e\u6307\u6a19\u306b\u3064\u3044\u3066\u826f\u3044\u30b9\u30b3\u30a2\u3092\u793a\u3057\u3066\u304a\u308a\u3001PFP\u306e\u6c4e\u7528\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3068\u3057\u3066\u306e\u6027\u8cea\u304c\u73fe\u308c\u305f\u3082\u306e\u3068\u8003\u3048\u3089\u308c\u307e\u3059\u3002 <br> F1\u304a\u3088\u3073Prec, Acc, TPR, TNR\u306f\u7d50\u6676\u69cb\u9020\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u5024\u304c\u51f8\u5305\u306b\u5bfe\u3057\u3066\u6b63\u304b\u8ca0\u304b\u306e\u4e8c\u5024\u5206\u985e\u306b\u57fa\u3065\u304f\u30b9\u30b3\u30a2\u3067\u3059\u3002PFP\u306f\u3053\u308c\u3089\u306e\u30b9\u30b3\u30a2\u306b\u3064\u3044\u3066\u3082\u826f\u3044\u5024\u3092\u793a\u3057\u3066\u3044\u307e\u3059\u3002\u4e00\u65b9\u3067\u30c7\u30fc\u30bf\u70b9\u306e\u591a\u304f\u304c\u51f8\u5305\u306e\u3054\u304f\u8fd1\u508d\u306b\u3042\u308b\u305f\u3081\u3001\u6bd4\u8f03\u7684\u5b66\u7fd2\u5143\u306e\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306eDFT\u8a08\u7b97\u6761\u4ef6\u7b49\u306b\u3088\u3063\u3066\u5f71\u97ff\u3092\u53d7\u3051\u308b\u7e4a\u7d30\u306a\u3082\u306e\u3068\u8003\u3048\u3089\u308c\u307e\u3059\u3002<br> DAF\u306f\u8a08\u7b97\u3067\u304d\u3066\u3044\u306a\u3044\u69cb\u9020\u304c\u542b\u307e\u308c\u308b\u3068\u6570\u5024\u304c\u9ad8\u304f\u306a\u308b\u50be\u5411\u306b\u3042\u308b\u305f\u3081\u3001\u3053\u3053\u3067\u306f\u8aac\u660e\u3092\u5272\u611b\u3057\u307e\u3059\u3002  <\/p>\n\n\n\n<p><\/p>\n\n\n\n<p><strong>\u7d50\u6676\u4f53\u7a4d\u306e\u518d\u73fe\u6027\u691c\u8a3c<\/strong><\/p>\n\n\n\n<p>PFP v4.0.0\u3067\u306f\u3001\u6709\u6a5f\u7d50\u6676\u306e\u4f53\u7a4d\u3092DFT\u8a08\u7b97\u3068\u6bd4\u8f03\u3057\u3066\u904e\u5270\u306b\u8a55\u4fa1\u3057\u3066\u3044\u305f\u3068\u3044\u3046\u8ab2\u984c\u304c\u3042\u308a\u307e\u3057\u305f\u3002\u3057\u304b\u3057\u3001PFP v5.0.0\u3067\u306f\u3053\u306e\u8ab2\u984c\u304c\u5927\u5e45\u306b\u6539\u5584\u3055\u308c\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<p>\u56f3\u306b\u306fCOD (Crystallography Open Database) [5] \u304b\u3089\u53d6\u5f97\u3057\u305f\u69cb\u9020\u3092\u5bfe\u8c61\u3068\u3057\u3066\u3001DFT\u3068PFP\u3067\u8a08\u7b97\u3057\u305f\u4f53\u7a4d\u306e\u6bd4\u8f03\u7d50\u679c\u3092\u793a\u3057\u3066\u3044\u307e\u3059\u3002\u6709\u6a5f\u7d50\u6676\u3084\u932f\u4f53\u7d50\u6676\u306e\u4f53\u7a4d\u306b\u306f\u5206\u6563\u529b\u304c\u5927\u304d\u306a\u5f71\u97ff\u3092\u53ca\u307c\u3059\u3053\u3068\u304c\u77e5\u3089\u308c\u3066\u304a\u308a\u3001Germin\u3089\u306eD3\u88dc\u6b63[6,7]\u3092\u52a0\u3048\u3066\u3044\u307e\u3059\u3002\u7121\u6a5f\u7d50\u6676\u306b\u95a2\u3057\u3066\u306fD3\u88dc\u6b63\u3092\u52a0\u3048\u3066\u3044\u307e\u305b\u3093\u3002<\/p>\n\n\n\n<figure class=\"wp-block-table\"><table class=\"has-fixed-layout\"><tbody><tr><td><\/td><td>\u76f8\u5bfe\u4f53\u7a4d<\/td><td>\u76f8\u5bfe\u8aa4\u5dee<\/td><\/tr><tr><td>\u6709\u6a5f\u7d50\u6676<\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"500\" height=\"322\" class=\"wp-image-1474\" style=\"width: 500px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/cod_organic_relative_volume.png\" alt=\"\"><\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"500\" height=\"314\" class=\"wp-image-1504\" style=\"width: 500px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/image.png\" alt=\"\"><\/td><\/tr><tr><td>\u932f\u4f53\u7d50\u6676<\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"500\" height=\"322\" class=\"wp-image-1472\" style=\"width: 500px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/cod_complex_relative_volume.png\" alt=\"\"><\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"500\" height=\"319\" class=\"wp-image-1475\" style=\"width: 500px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/cod_complex_volume_error.png\" alt=\"\"><\/td><\/tr><tr><td>\u7121\u6a5f\u7d50\u6676<\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"500\" height=\"322\" class=\"wp-image-1476\" style=\"width: 500px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/cod_inorganic_relative_volume-1.png\" alt=\"\"><\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"500\" height=\"314\" class=\"wp-image-1477\" style=\"width: 500px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/cod_inorganic_volume_error.png\" alt=\"\"><\/td><\/tr><\/tbody><\/table><\/figure>\n\n\n\n<p>\u6709\u6a5f\u7d50\u6676\u306b\u5bfe\u3059\u308b\u76f8\u5bfe\u4f53\u7a4d\u306e\u30d2\u30b9\u30c8\u30b0\u30e9\u30e0\u304b\u3089\u3001PFP v4.0.0\u306fDFT\u306b\u5bfe\u3057\u3066\u4f53\u7a4d\u3092\u904e\u5270\u306b\u8a55\u4fa1\u3057\u3066\u3044\u308b\u50be\u5411\u304c\u3042\u308a\u307e\u3057\u305f\u304c\u3001PFP v5.0.0\u3067\u306f\u3053\u306e\u50be\u5411\u304c\u5927\u5e45\u306b\u6539\u5584\u3055\u308c\u3066\u3044\u308b\u3053\u3068\u304c\u308f\u304b\u308a\u307e\u3059\u3002\u307e\u305f\u3001PFP v5.0.0\u3067\u306f\u300190%\u306e\u6709\u6a5f\u7d50\u6676\u69cb\u9020\u306e\u4f53\u7a4d\u3092\u3001\u76f8\u5bfe\u8aa4\u5dee0.23%\u4ee5\u5185\u306e\u9ad8\u3044\u7cbe\u5ea6\u3067\u6c42\u3081\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3057\u305f\u3002\u4e00\u65b9\u3001PFP v4.0.0\u3067\u306f\u76f8\u5bfe\u8aa4\u5dee\u304c4.4%\u4ee5\u5185\u3067\u3042\u3063\u305f\u305f\u3081\u3001v5.0.0\u3067\u5927\u5e45\u306b\u6539\u5584\u3055\u308c\u3066\u3044\u307e\u3059\u3002\u932f\u4f53\u7d50\u6676\u306b\u95a2\u3057\u3066\u3082\u3001\u6709\u6a5f\u7d50\u6676\u307b\u3069\u306e\u6539\u5584\u306f\u898b\u3089\u308c\u307e\u305b\u3093\u304c\u3001PFP v5.0.0\u3067\u306fv4.0.0\u3068\u6bd4\u8f03\u3057\u3066\u4f53\u7a4d\u306e\u518d\u73fe\u6027\u304c\u5411\u4e0a\u3057\u3066\u3044\u307e\u3059\u3002\u7121\u6a5f\u7d50\u6676\u306b\u95a2\u3057\u3066\u306f\u518d\u73fe\u6027\u306f\u540c\u7b49\u3068\u8a00\u3048\u307e\u3059\u3002<\/p>\n\n\n\n<p>PFP v5.0.0\u3067\u306f\u3001\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306e\u62e1\u5145\u306b\u3088\u308a\u3001\u6709\u6a5f\u7d50\u6676\u3084\u932f\u4f53\u7d50\u6676\u3067\u306e\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30a8\u30cd\u30eb\u30ae\u30fc\u66f2\u9762\u306e\u518d\u73fe\u6027\u304c\u5927\u5e45\u306b\u6539\u5584\u3055\u308c\u3066\u3044\u307e\u3059\u3002\u3053\u308c\u304c\u6709\u6a5f\u7d50\u6676\u3084\u932f\u4f53\u7d50\u6676\u306e\u4f53\u7a4d\u306e\u518d\u73fe\u6027\u306e\u5411\u4e0a\u306b\u3064\u306a\u304c\u3063\u305f\u3068\u8003\u3048\u3089\u308c\u307e\u3059\u3002\u524d\u8ff0\u306eMatbench Discovery\u306f\u4e3b\u306b\u7121\u6a5f\u7d50\u6676\u3092\u5bfe\u8c61\u3068\u3057\u305f\u3082\u306e\u3067\u3059\u304c\u3001\u3053\u308c\u3089\u306e\u7d50\u679c\u304b\u3089\u3001PFP\u306f\u6709\u6a5f\u7d50\u6676\u3084\u932f\u4f53\u7d50\u6676\u306b\u5bfe\u3059\u308b\u518d\u73fe\u6027\u3082\u9ad8\u3044\u3001\u6c4e\u7528\u7684\u306a\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3067\u3042\u308b\u3068\u8a00\u3048\u307e\u3059\u3002<\/p>\n\n\n\n<h2 class=\"has-text-color wp-block-heading\" style=\"color:#083090\">\u307e\u3068\u3081<\/h2>\n\n\n\n<ul class=\"wp-block-list\"><li>Matbench Discovery\u306b\u3088\u308b\u30d9\u30f3\u30c1\u30de\u30fc\u30af\u306e\u7d50\u679c\u304b\u3089\u3001PFP v5.0.0\u304c\u65e2\u5b58\u306e\u30e2\u30c7\u30eb\u3068\u6bd4\u8f03\u3057\u3066\u3001\u65b0\u3057\u3044\u5b89\u5b9a\u7d50\u6676\u3092\u63a2\u7d22\u3059\u308b\u3068\u3044\u3046\u30bf\u30b9\u30af\u306b\u304a\u3044\u3066\u512a\u308c\u3066\u3044\u308b\u3053\u3068\u304c\u793a\u3055\u308c\u307e\u3057\u305f\u3002\u3088\u308a\u591a\u69d8\u3067\u5927\u898f\u6a21\u306a\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306b\u3088\u3063\u3066\u5b66\u7fd2\u3055\u305b\u3066\u3044\u308b\u3053\u3068\u304c\u305d\u306e\u8981\u56e0\u3068\u8003\u3048\u3089\u308c\u307e\u3059\u3002<\/li><li>PFP v5.0.0\u3067\u306f\u3001PFP v4.0.0\u3068\u6bd4\u8f03\u3057\u3066\u3001\u6709\u6a5f\u7d50\u6676\u3068\u932f\u4f53\u7d50\u6676\u306e\u518d\u73fe\u6027\u304c\u5411\u4e0a\u3057\u307e\u3057\u305f\u3002\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306e\u62e1\u5145\u306a\u3069\u306e\u5f71\u97ff\u306b\u3088\u308b\u3068\u8003\u3048\u3066\u304a\u308a\u3001\u7279\u306b\u6709\u6a5f\u7d50\u6676\u306e\u518d\u73fe\u6027\u306e\u5411\u4e0a\u304c\u9855\u8457\u3067\u3059\u3002\u307e\u305f\u3001PFP\u306fMatbench Discovery\u304c\u5bfe\u8c61\u3068\u3059\u308b\u7121\u6a5f\u7d50\u6676\u3060\u3051\u3067\u306a\u304f\u3001\u6709\u6a5f\u7d50\u6676\u3084\u932f\u4f53\u7d50\u6676\u306b\u5bfe\u3059\u308b\u518d\u73fe\u6027\u3082\u9ad8\u3044\u6c4e\u7528\u7684\u306a\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3067\u3042\u308b\u3068\u8a00\u3048\u307e\u3059\u3002<\/li><\/ul>\n\n\n\n<h2 class=\"has-text-color wp-block-heading\" style=\"color:#083090\">\u8a73\u7d30<\/h2>\n\n\n\n<p>\u3053\u3053\u3067\u306f\u3001\u8a08\u7b97\u624b\u6cd5\u306e\u8a73\u7d30\u3084\u8ffd\u52a0\u306e\u60c5\u5831\u3092\u793a\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p><strong>Matbench Discovery\u306b\u3088\u308b\u30d9\u30f3\u30c1\u30de\u30fc\u30af<\/strong><\/p>\n\n\n\n<p>Matbench Discovery\u306eDFT\u6761\u4ef6\u306fMaterials Project\u306e\u3082\u306e\u3092\u63a1\u7528\u3057\u3066\u3044\u307e\u3059\u3002PFP\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3068\u6982\u306d\u540c\u3058\u3067\u3059\u304c\u3001smearing\u624b\u6cd5\u306a\u3069\u304c\u7570\u306a\u308a\u307e\u3059\u3002 \u3053\u3053\u3067\u306fDFT\u6761\u4ef6\u9593\u306e\u5dee\u7570\u3092\u5438\u53ce\u3059\u308b\u3053\u3068\u3092\u76ee\u7684\u3068\u3057\u3001Matbench Discovery\u306eWBM\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3068\u540c\u69d8\u306eDFT\u6761\u4ef6\u3067\u4f5c\u6210\u3055\u308c\u305fMaterials Project\u306e\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8( 2023-02-07-mp-computed-structure-entries.json.gz )\u3092\u4f7f\u3044\u3001\u3053\u306e\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306b\u5bfe\u3057\u3066\u5f62\u6210\u30a8\u30cd\u30eb\u30ae\u30fc\u304c\u5408\u3046\u3088\u3046\u306b\u5404\u5143\u7d20\u306e\u5358\u4f53\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u6700\u5c0f\u4e8c\u4e57\u30d5\u30a3\u30c3\u30c6\u30a3\u30f3\u30b0\u3057\u307e\u3057\u305f\u3002\u3053\u306e\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306fMatbench Discovery\u30d9\u30f3\u30c1\u30de\u30fc\u30af\u306b\u304a\u3051\u308b\u5b66\u7fd2\u7528\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u3067\u3042\u308a\u3001\u3053\u306e\u51e6\u7406\u306b\u3088\u3063\u3066\u30c6\u30b9\u30c8\u30c7\u30fc\u30bf\u306e\u60c5\u5831\u304c\u30ea\u30fc\u30af\u3059\u308b\u3053\u3068\u306f\u3042\u308a\u307e\u305b\u3093\u3002<\/p>\n\n\n\n<p><strong>\u7d50\u6676\u4f53\u7a4d\u306e\u518d\u73fe\u6027\u691c\u8a3c<\/strong><\/p>\n\n\n\n<p>\u6bd4\u8f03\u5bfe\u8c61\u3068\u3059\u308bDFT\u8a08\u7b97\u306f\u3001VASP 5.4.4\u3042\u308b\u3044\u306fVASP 6.4.0\u3092\u7528\u3044\u3066\u884c\u3044\u307e\u3057\u305f\u3002VASP 5.4.4\u3068VASP 6.4.0\u306b\u3088\u308b\u7d50\u679c\u306e\u5dee\u7570\u306f\u5341\u5206\u306b\u5c0f\u3055\u304f\u3001\u7121\u8996\u3067\u304d\u308b\u3053\u3068\u3092\u78ba\u8a8d\u3057\u3066\u3044\u307e\u3059\u3002PFP\u306e\u6559\u5e2b\u30c7\u30fc\u30bf\u751f\u6210\u306b\u7528\u3044\u3066\u3044\u308b\u8a08\u7b97\u6761\u4ef6\u3068\u540c\u3058\u8a08\u7b97\u6761\u4ef6\u3092\u7528\u3044\u3066\u304a\u308a\u3001PBE\u6c4e\u95a2\u6570\u3068PAW(Projector Augmented Wave)\u6cd5\u3092\u5229\u7528\u3057\u3066\u8a08\u7b97\u3057\u3066\u3044\u307e\u3059\u3002\u8a73\u7d30\u306b\u3064\u3044\u3066\u306fPFP\u306e\u8ad6\u6587[1]\u3092\u53c2\u7167\u3057\u3066\u304f\u3060\u3055\u3044\u3002\u306a\u304a\u3001PFP v2\u304b\u3089Hubbard\u88dc\u6b63\u3092\u884c\u308f\u306a\u3044\u8a08\u7b97\u30e2\u30fc\u30c9\u3092\u63d0\u4f9b\u3057\u3066\u304a\u308a\u3001\u672c\u691c\u8a3c\u306f\u3053\u308c\u3092\u5bfe\u8c61\u3068\u3057\u3066\u3044\u307e\u3059\u3002\u3053\u306e\u305f\u3081\u3001\u6bd4\u8f03\u5bfe\u8c61\u3068\u3059\u308bDFT\u8a08\u7b97\u306b\u304a\u3044\u3066\u3082\u3001Hubbard\u88dc\u6b63\u3092\u884c\u3063\u3066\u3044\u307e\u305b\u3093\u3002<\/p>\n\n\n\n<p>\u7d50\u6676\u69cb\u9020\u306fCOD\u304b\u3089\u3001PFP v3\u4ee5\u964d\u3067\u30b5\u30dd\u30fc\u30c8\u3059\u308b72\u5143\u7d20\u306e\u307f\u3067\u69cb\u6210\u3055\u308c\u308b\u7d50\u6676\u69cb\u9020\u306e\u3046\u3061\u3001\u5358\u4f4d\u80de\u306e\u4f53\u7a4d\u304c2200 \u00c5\u00b3\u4ee5\u4e0b\u306e\u3082\u306e\u3092\u53d6\u5f97\u3057\u307e\u3057\u305f\u3002\u305f\u3060\u3057\u3001\u5404\u30b5\u30a4\u30c8\u306e\u5360\u6709\u7387\u304c0.99\u672a\u6e80\u306e\u3082\u306e\u3084\u3001\u5bfe\u79f0\u6027\u306e\u6307\u5b9a\u306b\u554f\u984c\u304c\u3042\u308b\u3082\u306e\u7b49\u306f\u9664\u5916\u3057\u3066\u3044\u307e\u3059\u3002 \u6709\u6a5f\u7d50\u6676\u3001\u932f\u4f53\u7d50\u6676\u3001\u7121\u6a5f\u7d50\u6676\u306f\u4ee5\u4e0b\u306e\u5b9a\u7fa9\u306b\u57fa\u3065\u304d\u5206\u985e\u3057\u307e\u3057\u305f\u3002 <br> \u6709\u6a5f\u7d50\u6676: H, C, N, O, P, S, F, Cl, Br, I \u306e\u307f\u3067\u69cb\u6210\u3055\u308c\u308b\u69cb\u9020 <br> \u932f\u4f53\u7d50\u6676: \u4ee5\u4e0b\u306e\u3059\u3079\u3066\u306e\u6761\u4ef6\u3092\u6e80\u305f\u3059\u69cb\u9020 <\/p>\n\n\n\n<ul class=\"wp-block-list\"><li>H, C, N, O, P, S, F, Cl, Br, I\u306e\u3046\u3061\u306e2\u5143\u7d20\u4ee5\u4e0a\u3092\u542b\u3080\u3053\u3068<\/li><li>H, C, N, O, P, S, F, Cl, Br, I\u4ee5\u5916\u306e\u5143\u7d20\u30921\u5143\u7d20\u4ee5\u4e0a\u542b\u3080\u3053\u3068<\/li><li>H, C, N, O, P, S, F, Cl, Br, I\u3067\u539f\u5b50\u6570\u306e8\u5272\u4ee5\u4e0a\u3092\u5360\u3081\u308b\u3053\u3068<\/li><\/ul>\n\n\n\n<p>. \u7121\u6a5f\u7d50\u6676: \u6709\u6a5f\u7d50\u6676\u3068\u932f\u4f53\u7d50\u6676\u306e\u3044\u305a\u308c\u306b\u3082\u5206\u985e\u3055\u308c\u306a\u3044\u69cb\u9020<\/p>\n\n\n\n<p>\u3053\u308c\u3089\u306e\u7d50\u6676\u69cb\u9020\u306b\u5bfe\u3057\u3066\u3001\u539f\u5b50\u306b\u304b\u304b\u308b\u529b\u304c0.03 eV\/\u00c5\u4ee5\u4e0b\u306b\u306a\u308b\u3088\u3046\u306b\u30bb\u30eb\u30d1\u30e9\u30e1\u30fc\u30bf\u3092\u542b\u3081\u305f\u69cb\u9020\u6700\u9069\u5316\u3092DFT\u8a08\u7b97\u3067\u884c\u3044\u3001\u30d9\u30f3\u30c1\u30de\u30fc\u30af\u30c7\u30fc\u30bf\u30fb\u30bb\u30c3\u30c8\u3092\u751f\u6210\u3057\u307e\u3057\u305f\u3002\u5148\u306b\u8ff0\u3079\u305f\u3068\u304a\u308a\u3001\u6709\u6a5f\u7d50\u6676\u3068\u932f\u4f53\u7d50\u6676\u306fD3\u88dc\u6b63\u3092\u52a0\u3048\u3066\u69cb\u9020\u6700\u9069\u5316\u3092\u884c\u3063\u3066\u3044\u307e\u3059\u3002<br> PFP\u3067\u306e\u69cb\u9020\u6700\u9069\u5316\u306f\u3001DFT\u306b\u3088\u308b\u69cb\u9020\u6700\u9069\u5316\u3092\u884c\u3063\u305f\u69cb\u9020\u3092\u521d\u671f\u69cb\u9020\u3068\u3057\u3001\u539f\u5b50\u306b\u304b\u304b\u308b\u529b\u304c0.03 eV\/\u00c5\u4ee5\u4e0b\u306b\u306a\u308b\u3088\u3046\u306b\u30bb\u30eb\u30d1\u30e9\u30e1\u30fc\u30bf\u3092\u542b\u3081\u305f\u69cb\u9020\u6700\u9069\u5316\u3092PFP\u3067\u884c\u3044\u307e\u3057\u305f\u3002\u7279\u8a18\u3059\u3079\u304d\u3053\u3068\u3068\u3057\u3066\u3001\u6709\u6a5f\u7d50\u6676\u3067\u306f\u3001local minimum\u304c\u6570\u591a\u304f\u5b58\u5728\u3059\u308b\u3068\u8003\u3048\u3089\u308c\u307e\u3059\u3002\u5225\u306elocal minimum\u540c\u58eb\u306e\u4f53\u7a4d\u3092\u6bd4\u8f03\u3059\u308b\u3053\u3068\u3092\u6975\u529b\u907f\u3051\u308b\u305f\u3081\u3001DFT\u306b\u3088\u308b\u69cb\u9020\u6700\u9069\u5316\u3092\u884c\u3063\u305f\u69cb\u9020\u3092\u521d\u671f\u69cb\u9020\u3068\u3057\u3066\u3044\u307e\u3059\u3002 <\/p>\n\n\n\n<p><strong>\u7d50\u6676\u69cb\u9020\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u30fb\u529b\u306e\u691c\u8a3c<\/strong><\/p>\n\n\n\n<p>\u6709\u6a5f\u7d50\u6676\u3084\u932f\u4f53\u7d50\u6676\u306e\u4f53\u7a4d\u518d\u73fe\u6027\u304c\u5411\u4e0a\u3057\u305f\u7406\u7531\u3068\u3057\u3066\u3001\u3053\u308c\u3089\u306e\u69cb\u9020\u306b\u5bfe\u3059\u308b\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30a8\u30cd\u30eb\u30ae\u30fc\u66f2\u9762\u306e\u518d\u73fe\u6027\u5411\u4e0a\u304c\u5bc4\u4e0e\u3057\u3066\u3044\u308b\u3068\u8003\u3048\u3066\u304a\u308a\u307e\u3059\u3002\u4ee5\u4e0b\u306b\u3001\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u529b\u306e\u518d\u73fe\u6027\u3092\u8a55\u4fa1\u3057\u305f\u7d50\u679c\u3092\u793a\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u4e0a\u8a18\u306eCOD\u306e\u7d50\u6676\u69cb\u9020\u306b\u5bfe\u3057\u3066\u3001\u539f\u5b50\u306b\u304b\u304b\u308b\u529b\u304c0.03 eV\/\u00c5\u4ee5\u4e0b\u306b\u306a\u308b\u3088\u3046\u306b\u30bb\u30eb\u30d1\u30e9\u30e1\u30fc\u30bf\u3092\u542b\u3081\u305fDFT\u8a08\u7b97\u306b\u3088\u308a\u69cb\u9020\u6700\u9069\u5316\u3092\u884c\u3063\u305f\u5f8c\u3001\u539f\u5b50\u4f4d\u7f6e\u306b\u5fae\u5c0f\u5909\u4f4d\u3092\u52a0\u3048\u305f\u69cb\u9020\u3092\u751f\u6210\u3057\u307e\u3057\u305f\u3002\u8a73\u3057\u304f\u306f\u3001PFP\u8ad6\u6587[1]\u306eSupporting Information, NOTE 10\u306b\u3042\u308b\u201csite position displacement\u201d\u3092\u53c2\u7167\u304f\u3060\u3055\u3044\u3002\u305f\u3060\u3057\u3001\u5909\u4f4d\u306e\u5927\u304d\u3055\u306f\u8ad6\u6587\u4e2d\u3088\u308a\u3082\u5c0f\u3055\u304f\u3057\u3066\u3044\u307e\u3059\u3002\u4f53\u7a4d\u306e\u518d\u73fe\u6027\u306e\u691c\u8a3c\u3068\u306f\u7570\u306a\u308a\u3001\u3053\u3053\u3067\u306f\u69cb\u9020\u6700\u9069\u5316\u3092\u542b\u3081\u3066\u3001D3\u88dc\u6b63\u3092\u52a0\u3048\u3066\u3044\u306a\u3044\u3053\u3068\u306b\u6ce8\u610f\u3057\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n<p>\u4e0b\u56f3\u3067\u306f\u3001\u5fae\u5c0f\u5909\u4f4d\u3092\u52a0\u3048\u305f\u6709\u6a5f\u7d50\u6676\u69cb\u9020\u306b\u5bfe\u3059\u308bDFT\u3068PFP\u3067\u306e\u4e00\u70b9\u8a08\u7b97\u306e\u7d50\u679c\u3092\u6bd4\u8f03\u3057\u3066\u3044\u307e\u3059\u3002v5.0.0\u3067\u306fv4.0.0\u3068\u6bd4\u8f03\u3057MAE\u304c1\/3\u7a0b\u5ea6\u3068\u306a\u308a\u3001\u6709\u6a5f\u7d50\u6676\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u529b\u306e\u518d\u73fe\u6027\u304c\u5927\u304d\u304f\u5411\u4e0a\u3057\u3066\u3044\u308b\u3053\u3068\u304c\u308f\u304b\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-table\"><table><tbody><tr><td><\/td><td>v5.0.0<\/td><td>v4.0.0<\/td><td>histogram<\/td><\/tr><tr><td>\u30a8\u30cd\u30eb\u30ae\u30fc<\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"150\" height=\"138\" class=\"wp-image-1502\" style=\"width: 150px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/energy_organic_v5.png\" alt=\"\"><\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"150\" height=\"138\" class=\"wp-image-1501\" style=\"width: 150px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/energy_organic_v4.png\" alt=\"\"><\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"150\" height=\"97\" class=\"wp-image-1484\" style=\"width: 150px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/energy_error_organic.png\" alt=\"\"><\/td><\/tr><tr><td>\u529b<\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"150\" height=\"138\" class=\"wp-image-1486\" style=\"width: 150px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/force_organic_v5.png\" alt=\"\"><\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"150\" height=\"138\" class=\"wp-image-1487\" style=\"width: 150px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/force_organic_v4.png\" alt=\"\"><\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"150\" height=\"101\" class=\"wp-image-1488\" style=\"width: 150px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/force_error_organic.png\" alt=\"\"><\/td><\/tr><\/tbody><\/table><\/figure>\n\n\n\n<p>\u540c\u69d8\u306b\u3001\u932f\u4f53\u7d50\u6676\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u529b\u306e\u518d\u73fe\u6027\u3092\u793a\u3057\u307e\u3059\u3002<br> \u6709\u6a5f\u7d50\u6676\u306b\u5bfe\u3059\u308b\u7d50\u679c\u307b\u3069\u9855\u8457\u3067\u306f\u306a\u3044\u3082\u306e\u306e\u3001v5.0.0\u3067\u306fv4.0.0\u3068\u6bd4\u8f03\u3057\u3066\u932f\u4f53\u7d50\u6676\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u30fb\u529b\u306e\u518d\u73fe\u6027\u304c\u5411\u4e0a\u3057\u3066\u3044\u308b\u3053\u3068\u304c\u308f\u304b\u308a\u307e\u3059\u3002 <\/p>\n\n\n\n<figure class=\"wp-block-table\"><table><tbody><tr><td><\/td><td> v5.0.0 <\/td><td> v4.0.0 <\/td><td> histogram <\/td><\/tr><tr><td> \u30a8\u30cd\u30eb\u30ae\u30fc<\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"150\" height=\"138\" class=\"wp-image-1489\" style=\"width: 150px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/energy_complex_v5.png\" alt=\"\"><\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"150\" height=\"138\" class=\"wp-image-1490\" style=\"width: 150px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/energy_complex_v4.png\" alt=\"\"><\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"150\" height=\"97\" class=\"wp-image-1491\" style=\"width: 150px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/energy_error_complex-2.png\" alt=\"\"><\/td><\/tr><tr><td> \u529b<\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"150\" height=\"137\" class=\"wp-image-1485\" style=\"width: 150px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/force_complex_v5.png\" alt=\"\"><\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"150\" height=\"137\" class=\"wp-image-1493\" style=\"width: 150px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/force_complex_v4.png\" alt=\"\"><\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"150\" height=\"101\" class=\"wp-image-1494\" style=\"width: 150px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/force_error_complex.png\" alt=\"\"><\/td><\/tr><\/tbody><\/table><\/figure>\n\n\n\n<p>\u7121\u6a5f\u7d50\u6676\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u529b\u306e\u518d\u73fe\u6027\u3092\u793a\u3057\u307e\u3059\u3002MAE\u306fPFP v5.0.0\u3067\u308f\u305a\u304b\u306b\u6539\u5584\u3057\u3066\u3044\u308b\u3082\u306e\u306e\u3001\u540c\u7b49\u306e\u518d\u73fe\u6027\u3067\u3042\u308b\u3068\u8a00\u3048\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-table\"><table><tbody><tr><td><\/td><td>  v5.0.0  <\/td><td>  v4.0.0  <\/td><td>  histogram  <\/td><\/tr><tr><td>  \u30a8\u30cd\u30eb\u30ae\u30fc  <\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"150\" height=\"138\" class=\"wp-image-1495\" style=\"width: 150px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/energy_inorganic_v5-1.png\" alt=\"\"><\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"150\" height=\"138\" class=\"wp-image-1479\" style=\"width: 150px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/energy_inorganic_v4.png\" alt=\"\"><\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"150\" height=\"97\" class=\"wp-image-1496\" style=\"width: 150px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/energy_error_inorganic-2.png\" alt=\"\"><\/td><\/tr><tr><td>  \u529b<\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"150\" height=\"136\" class=\"wp-image-1497\" style=\"width: 150px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/force_inorganic_v5.png\" alt=\"\"><\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"150\" height=\"136\" class=\"wp-image-1492\" style=\"width: 150px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/force_inorganic_v4.png\" alt=\"\"><\/td><td><img loading=\"lazy\" decoding=\"async\" width=\"150\" height=\"96\" class=\"wp-image-1498\" style=\"width: 150px;\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2024\/02\/force_error_inorganic.png\" alt=\"\"><\/td><\/tr><\/tbody><\/table><\/figure>\n\n\n\n<p>\u4ee5\u4e0a\u306e\u7d50\u679c\u304b\u3089\u3001PFP v5.0.0\u3067\u306fPFP v4.0.0\u3068\u6bd4\u8f03\u3057\u3066\u3001\u6709\u6a5f\u7d50\u6676\u3068\u932f\u4f53\u7d50\u6676\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u529b\u306e\u518d\u73fe\u6027\u3001\u3059\u306a\u308f\u3061\u3001\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u30a8\u30cd\u30eb\u30ae\u30fc\u66f2\u9762\u306e\u518d\u73fe\u6027\u304c\u5411\u4e0a\u3057\u305f\u3068\u8a00\u3048\u307e\u3059\u3002\u4e00\u65b9\u3067\u3001\u7121\u6a5f\u7d50\u6676\u306b\u5bfe\u3057\u3066\u306fPFP v5.0.0\u3068v4.0.0\u3068\u3067\u540c\u7b49\u3068\u8a00\u3048\u307e\u3059\u3002<\/p>\n\n\n\n<h2 class=\"has-text-color wp-block-heading\" style=\"color:#083090\">Acknowledgement<\/h2>\n\n\n\n<p>PFP\u306e\u6700\u65b0\u7248(v5)\u306f\u3001PFN\u306e\u30b9\u30fc\u30d1\u30fc\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u304a\u3088\u3073\u56fd\u7acb\u7814\u7a76\u958b\u767a\u6cd5\u4eba\u7523\u696d\u6280\u8853\u7dcf\u5408\u7814\u7a76\u6240\u306eAI\u6a4b\u6e21\u3057\u30af\u30e9\u30a6\u30c9\uff08ABCI\uff09\u3092\u7528\u3044\u3066\u958b\u767a\u3055\u308c\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<h2 class=\"has-text-color wp-block-heading\" style=\"color:#083090\">\u53c2\u8003\u8cc7\u6599<\/h2>\n\n\n\n<p>[1] Takamoto, So, et al. &#8220;Towards universal neural network potential for material discovery applicable to arbitrary combination of 45 elements.&#8221; Nature Communications 13.1 (2022): 2991. <a href=\"https:\/\/www.nature.com\/articles\/s41467-022-30687-9\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/www.nature.com\/articles\/s41467-022-30687-9<\/a><br> [2] &#8220;Matbench Discovery&#8221; <a href=\"https:\/\/matbench-discovery.materialsproject.org\/\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/matbench-discovery.materialsproject.org\/<\/a> <br> [3] \u201cMaterials Project\u201d https:\/\/materialsproject.org\/ <br> [4] Wang, Hai-Chen, Silvana Botti, and Miguel AL Marques. &#8220;Predicting stable crystalline compounds using chemical similarity.&#8221; npj Computational Materials 7.1 (2021): 12. <a href=\"https:\/\/www.nature.com\/articles\/s41524-020-00481-6\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/www.nature.com\/articles\/s41524-020-00481-6<\/a> <br> [5] \u201cCrystallography Open Database\u201d <a href=\"https:\/\/www.crystallography.net\/cod\/\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/www.crystallography.net\/cod\/<\/a> <br> [6] Grimme, Stefan, et al. &#8220;A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.&#8221; The Journal of chemical physics 132.15 (2010). <a href=\"https:\/\/pubs.aip.org\/aip\/jcp\/article\/132\/15\/154104\/926936\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/pubs.aip.org\/aip\/jcp\/article\/132\/15\/154104\/926936<\/a> <br> [7] Grimme, Stefan, Stephan Ehrlich, and Lars Goerigk. &#8220;Effect of the damping function in dispersion corrected density functional theory.&#8221; Journal of computational chemistry 32.7 (2011): 1456-1465. <a href=\"https:\/\/onlinelibrary.wiley.com\/doi\/abs\/10.1002\/jcc.21759\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/onlinelibrary.wiley.com\/doi\/abs\/10.1002\/jcc.21759<\/a> 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