{"id":1035,"date":"2023-09-11T16:21:55","date_gmt":"2023-09-11T07:21:55","guid":{"rendered":"https:\/\/matlantis.com\/?post_type=news&#038;p=1035"},"modified":"2023-09-12T10:20:30","modified_gmt":"2023-09-12T01:20:30","slug":"pfp-v4-validation","status":"publish","type":"news","link":"https:\/\/matlantis.com\/ja\/news\/pfp-v4-validation\/","title":{"rendered":"PFP v4 \u30d0\u30ea\u30c7\u30fc\u30b7\u30e7\u30f3"},"content":{"rendered":"\n<h2 class=\"wp-block-heading\"><strong>\u6982\u8981<\/strong><\/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) \u306f\u7d04\u534a\u5e74\u306b1\u56de\u306e\u30a2\u30c3\u30d7\u30c7\u30fc\u30c8\u3092\u884c\u3044\u30012023\u5e748\u6708\u73fe\u5728\u3067\u306f\u6700\u65b0\u7248\u3068\u306a\u308bv4\u304c\u63d0\u4f9b\u3055\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3053\u3053\u3067\u306f\u3001\u6700\u65b0\u7248\u3068\u306a\u308bv4\u306e\u691c\u8a3c\u7d50\u679c\u306b\u3064\u3044\u3066\u3001v3\u3068\u6bd4\u8f03\u3057\u3064\u3064\u7d39\u4ecb\u3044\u305f\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<h2 class=\"wp-block-heading\"><strong>\u8a08\u7b97\u624b\u6cd5<\/strong><\/h2>\n\n\n\n<p>\u6bd4\u8f03\u5bfe\u8c61\u3068\u3059\u308b\u5bc6\u5ea6\u6c4e\u95a2\u6570\u6cd5(Density Functional Theory, DFT)\u8a08\u7b97\u306f\u3001VASP 5.4.4\u3092\u7528\u3044\u3066\u884c\u3044\u307e\u3057\u305f\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<h2 class=\"wp-block-heading\"><strong>\u7d50\u679c<\/strong><\/h2>\n\n\n\n<p>v4\u3067\u306e\u6539\u5584\u70b9\u306e\u4e00\u3064\u3068\u3057\u3066\u3001\u4f53\u7a4d\u3084\u5bc6\u5ea6\u306e\u518d\u73fe\u6027\u5411\u4e0a\u304c\u6319\u3052\u3089\u308c\u307e\u3059\u3002<br>\u3053\u3053\u3067\u306f\u300126\u7a2e\u985e\u306e\u6709\u6a5f\u5206\u5b50\u306e\u6db2\u4f53\u306e\u5bc6\u5ea6\u306e\u518d\u73fe\u6027\u3092\u5b9f\u9a13\u5024\u3068\u6bd4\u8f03\u3057\u3001\u691c\u8a3c\u3057\u307e\u3057\u305f\u3002\u5404\u6709\u6a5f\u5206\u5b50\u306b\u5bfe\u3057\u3066 300 K\u3001 1\u6c17\u5727\u306eNPT\u30a2\u30f3\u30b5\u30f3\u30d6\u30eb\u306e\u5206\u5b50\u52d5\u529b\u5b66(MD)\u8a08\u7b97\u3092\u3001Grimme\u3089\u306b\u3088\u3063\u3066\u958b\u767a\u3055\u308c\u305fD3\u88dc\u6b63[2, 3]\u3092\u52a0\u3048\u305f\u30e2\u30fc\u30c9\u306ePFP\u3092\u5229\u7528\u3057\u3066\u884c\u3044\u3001\u5e73\u5747\u5bc6\u5ea6\u3092\u8a08\u7b97\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>v4\u3067\u306f\u3001v3\u3068\u6bd4\u8f03\u3057\u3066MAE (mean absolute error)\u304c\u534a\u5206\u7a0b\u5ea6\u306b\u306a\u3063\u3066\u304a\u308a\u3001\u5927\u304d\u304f\u6539\u5584\u3057\u307e\u3057\u305f\u3002\u6709\u6a5f\u5206\u5b50\u306e\u6db2\u4f53\u5bc6\u5ea6\u306f\u57fa\u672c\u7684\u306a\u7269\u6027\u306e\u4e00\u3064\u3067\u3042\u308a\u3001\u3053\u308c\u304c\u6539\u5584\u3057\u305f\u3053\u3068\u306f\u5927\u304d\u306a\u610f\u7fa9\u304c\u3042\u308b\u3068\u8003\u3048\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u6709\u6a5f\u5206\u5b50\u306e\u6db2\u4f53\u5bc6\u5ea6\u306f\u3001\u5206\u5b50\u5185\u306e\u76f8\u4e92\u4f5c\u7528\u306a\u3069\u6bd4\u8f03\u3057\u3066\u304b\u306a\u308a\u5c0f\u3055\u3044\u5206\u5b50\u9593\u306e\u76f8\u4e92\u4f5c\u7528\u306b\u4f9d\u5b58\u3057\u3066\u3044\u307e\u3059\u3002\u53e4\u5178\u7684\u306aMD\u30dd\u30c6\u30f3\u30b7\u30e3\u30eb\u3067\u306f\u5206\u5b50\u5185\u3068\u5206\u5b50\u9593\u306e\u76f8\u4e92\u4f5c\u7528\u3092\u5225\u306e\u9805\u3068\u3057\u3066\u6271\u3044\u307e\u3059\u304c\u3001PFP\u3092\u59cb\u3081\u3068\u3057\u305fNNP\u3067\u306f\u540c\u4e00\u306b\u6271\u3044\u307e\u3059\u3002\u3053\u306e\u305f\u3081\u3001\u69d8\u3005\u306a\u72b6\u614b\u3092\u518d\u73fe\u3059\u308b\u5fc5\u8981\u306e\u3042\u308b\u6c4e\u7528\u7684\u306aNNP\u3067\u3001\u6db2\u4f53\u5bc6\u5ea6\u3092\u518d\u73fe\u3059\u308b\u3053\u3068\u306f\u56f0\u96e3\u3067\u3042\u308b\u3053\u3068\u3060\u3068\u8003\u3048\u3066\u3044\u307e\u3059\u304c\u3001\u69d8\u3005\u306a\u5de5\u592b\u306b\u3088\u308a\u6539\u5584\u3059\u308b\u3053\u3068\u304c\u3067\u304d\u307e\u3057\u305f\u3002<\/p>\n\n\n\n<div class=\"wp-block-columns is-layout-flex wp-container-core-columns-is-layout-28f84493 wp-block-columns-is-layout-flex\">\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\">\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"700\" height=\"780\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2023\/09\/liquid_density_v400.png\" alt=\"\" class=\"wp-image-1021\"\/><\/figure>\n\n\n\n<p><\/p>\n<\/div>\n\n\n\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\">\n<figure class=\"wp-block-image size-full\"><img loading=\"lazy\" decoding=\"async\" width=\"700\" height=\"780\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2023\/09\/liquid_density_v300_recalc.png\" alt=\"\" class=\"wp-image-1022\"\/><\/figure>\n<\/div>\n<\/div>\n\n\n\n<p>v4\u3067\u306f\u3001\u76f8\u56f3\u306e\u518d\u73fe\u6027\u3082\u5411\u4e0a\u3057\u3066\u3044\u307e\u3059\u3002\u306a\u304a\u3001\u3053\u3053\u3067\u306f\u6e29\u5ea6\u3001\u5727\u529b\u3068\u3082\u306b0\u3067\u3001\u7d44\u6210\u6bd4\u3092\u5909\u3048\u305f\u5834\u5408\u306e\u76f8\u56f3\u3092\u6271\u3044\u307e\u3059\u3002\u76f8\u56f3\u306e\u518d\u73fe\u6027\u3092\u691c\u8a3c\u3059\u308b\u305f\u3081\u3001\u76f8\u56f3\u306b\u304a\u3051\u308b\u51f8\u5305(convex hull)\u3068\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u5dee(energy above hull, E<sub>hull<\/sub>)\u3092\u6bd4\u8f03\u3057\u307e\u3057\u305f\u3002Materials Project [4]\u306b\u767b\u9332\u3055\u308c\u3066\u3044\u308b1\u30012\u30013\u5143\u7cfb\u306e\u7d50\u6676\u69cb\u9020\u3092\u5bfe\u8c61\u3068\u3057\u3001PFP\u304c\u30b5\u30dd\u30fc\u30c8\u3059\u308b72\u5143\u7d20\u306e\u307f\u306b\u7d5e\u3063\u3066\u3044\u307e\u3059\u3002\u3053\u308c\u3089\u306e\u7d50\u6676\u69cb\u9020\u3092DFT\u8a08\u7b97\u3068PFP\u3068\u3067\u305d\u308c\u305e\u308c\u683c\u5b50\u5b9a\u6570\u3092\u542b\u3081\u305f\u69cb\u9020\u6700\u9069\u5316\u3092\u884c\u3063\u3066\u3044\u307e\u3059\u3002\u306a\u304a\u3001\u3053\u308c\u3089\u306e\u7d50\u6676\u69cb\u9020\u306e\u591a\u304f\u306fPFP\u306e\u5b66\u7fd2\u7528\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306b\u3082\u542b\u307e\u308c\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u5f97\u3089\u308c\u305f\u7d50\u679c\u3092y-y\u30d7\u30ed\u30c3\u30c8\u3067\u793a\u3057\u307e\u3059\u3002\u306a\u304a\u3001\u3053\u306ey-y\u30d7\u30ed\u30c3\u30c8\u3067\u306f\u3001DFT\u8a08\u7b97\u3067\u306e\u51f8\u5305\u4e0a\u306b\u5b58\u5728\u3059\u308b\u69cb\u9020\u306f\u9664\u5916\u3057\u3066\u3044\u307e\u3059\u3002\u8ef8\u3068\u30ab\u30e9\u30fc\u30b9\u30b1\u30fc\u30eb\u306e\u4e21\u65b9\u304clog\u30b9\u30b1\u30fc\u30eb\u3067\u3042\u308b\u3053\u3068\u306b\u6ce8\u610f\u3057\u3066\u304f\u3060\u3055\u3044\u3002v4, v3\u306e\u3044\u305a\u308c\u306b\u304a\u3044\u3066\u3082\u3001\u307b\u3068\u3093\u3069\u304cy-y\u30d7\u30ed\u30c3\u30c8\u306e\u5bfe\u89d2\u7dda\u4e0a\u306b\u3042\u308a\u3001E<sub>hull<\/sub>\u304c\u5927\u304d\u3044\u69cb\u9020\u304b\u3089\u5c0f\u3055\u3044\u69cb\u9020\u307e\u3067\u3001\u7834\u7dbb\u306a\u304fDFT\u8a08\u7b97\u3067\u306e\u7d50\u679c\u3092\u518d\u73fe\u3067\u304d\u3066\u3044\u308b\u3053\u3068\u304c\u308f\u304b\u308a\u307e\u3059\u3002\u307e\u305f\u3001\u30d7\u30ed\u30c3\u30c8\u305d\u306e\u3082\u306e\u304b\u3089\u306f\u5c11\u3057\u308f\u304b\u308a\u306b\u304f\u3044\u304b\u3082\u3057\u308c\u307e\u305b\u3093\u304c\u3001v4\u306fv3\u304b\u3089MAE\u306720%\u7a0b\u5ea6\u6539\u5584\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<div class=\"wp-block-columns is-layout-flex wp-container-core-columns-is-layout-28f84493 wp-block-columns-is-layout-flex\">\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\">\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"878\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2023\/09\/phase_diagram_all_pfp_v400-1024x878.png\" alt=\"\" class=\"wp-image-1019\"\/><\/figure>\n\n\n\n<p><\/p>\n<\/div>\n\n\n\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\">\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"878\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2023\/09\/phase_diagram_all_pfp_v300-1024x878.png\" alt=\"\" class=\"wp-image-1020\"\/><\/figure>\n<\/div>\n<\/div>\n\n\n\n<p>\u6750\u6599\u63a2\u7d22\u306b\u304a\u3044\u3066\u7d50\u6676\u69cb\u9020\u306e\u5b89\u5b9a\u6027\u3092\u8a55\u4fa1\u3059\u308b\u5834\u5408\u3001\u51f8\u5305\u4ed8\u8fd1\u306e\u69cb\u9020\u3001\u3059\u306a\u308f\u3061\u3001E<sub>hull<\/sub>\u304c\u5c0f\u3055\u3044\u7d50\u6676\u69cb\u9020\u306f\u3001\u3088\u308a\u5c0f\u3055\u3044\u8aa4\u5dee\u3067E<sub>hull<\/sub>\u3092\u8a08\u7b97\u3067\u304d\u308b\u3053\u3068\u304c\u6c42\u3081\u3089\u308c\u307e\u3059\u3002\u4ee5\u4e0b\u306e\u56f3\u306f\u3001DFT\u8a08\u7b97\u3067\u306eE<sub>hull<\/sub>\u304c0.01 eV\/atom\u672a\u6e80\u306e\u69cb\u9020\u306b\u7d5e\u3063\u3066\u3001DFT\u8a08\u7b97\u3068PFP\u3067\u306eE<sub>hull<\/sub>\u306e\u8aa4\u5dee\u306e\u7d76\u5bfe\u5024\u3092\u30d2\u30b9\u30c8\u30b0\u30e9\u30e0\u3067\u793a\u3057\u305f\u3082\u306e\u3067\u3059\u3002DFT\u8a08\u7b97\u3067\u7d50\u6676\u69cb\u9020\u3092\u63a2\u7d22\u3059\u308b\u5834\u5408\u3001DFT\u8a08\u7b97\u3068\u73fe\u5b9f\u4e16\u754c\u3068\u306e\u8aa4\u5dee\u3092\u8003\u616e\u3057\u3001E<sub>hull<\/sub>\u304c0.005 eV\/atom\u7a0b\u5ea6\u307e\u3067\u306e\u69cb\u9020\u3092\u5b89\u5b9a\u3068\u307f\u306a\u3059\u3053\u3068\u304c\u3057\u3070\u3057\u3070\u884c\u308f\u308c\u307e\u3059\u3002v4\u3067\u306eMAE\u306f\u3001v3\u304b\u308920%\u7a0b\u5ea6\u6539\u5584\u3057\u305f0.0042 eV\/atom\u3068\u3053\u308c\u3092\u4e0b\u56de\u3063\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image size-large is-resized\"><img loading=\"lazy\" decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2023\/09\/e_above_hull_error_1e-2-1024x678.png\" alt=\"\" class=\"wp-image-1023\" width=\"410\" height=\"272\"\/><\/figure>\n\n\n\n<p>\u7d50\u6676\u69cb\u9020\u306e\u5b89\u5b9a\u6027\u3092\u5224\u5b9a\u3059\u308b\u5834\u5408\u3092\u60f3\u5b9a\u3057\u3001DFT\u8a08\u7b97\u3067\u5b89\u5b9a\u3067\u3042\u308b\u3068\u5224\u5b9a\u3055\u308c\u305f\u7d50\u6676\u69cb\u9020\u304cPFP\u3067\u3082\u5b89\u5b9a\u3068\u5224\u65ad\u3055\u308c\u308b\u304b\u3092\u691c\u8a3c\u3057\u307e\u3057\u305f\u3002\u3088\u308a\u5177\u4f53\u7684\u306b\u306f\u3001\u5b89\u5b9a\u3068\u5224\u5b9a\u3059\u308b\u305f\u3081\u306eE<sub>hull<\/sub>\u306e\u95be\u5024\u3092\u5b9a\u3081\u305f\u969b\u306b\u3001DFT\u8a08\u7b97\u3067\u306eE<sub>hull<\/sub>\u304c\u305d\u306e\u95be\u5024\u4ee5\u4e0b\u3068\u306a\u308b\u7d50\u6676\u69cb\u9020\u306b\u5bfe\u3057\u3066\u3001PFP\u3067\u306eE<sub>hull<\/sub>\u3082\u305d\u306e\u95be\u5024\u4ee5\u4e0b\u3068\u306a\u308b\u7d50\u6676\u69cb\u9020\u306e\u5272\u5408\u3092\u8a08\u7b97\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>DFT\u8a08\u7b97\u3067\u306e\u7d50\u6676\u69cb\u9020\u63a2\u7d22\u3067\u3057\u3070\u3057\u3070\u7528\u3044\u3089\u308c\u308b\u95be\u5024\u3067\u3042\u308b0.005 eV\/atom\u306e\u5834\u5408\u3001v3\u3067\u306f0.930\u3067\u3042\u3063\u305f\u306e\u304c\u3001v4\u3067\u306f0.946\u306b\u5411\u4e0a\u3057\u3066\u3044\u307e\u3059\u3002 \u8a00\u3044\u63db\u3048\u308c\u3070\u3001DFT\u8a08\u7b97\u3067\u306f\u5b89\u5b9a\u3068\u5224\u5b9a\u3055\u308c\u308b\u69cb\u9020\u3092PFP\u3067\u306f\u4e0d\u5b89\u5b9a\u3068\u5224\u5b9a\u3057\u3066\u3057\u307e\u3046\u30b1\u30fc\u30b9\u304c\u3001v3.0.0\u3067\u306f7.0%\u7a0b\u5ea6\u5b58\u5728\u3057\u3066\u3044\u305f\u306e\u306b\u5bfe\u3057\u3066\u3001v4.0.0\u3067\u306f\u305d\u306e\u7d043\/4\u306e5.4%\u7a0b\u5ea6\u306b\u6e1b\u3063\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p><\/p>\n\n\n\n<figure class=\"wp-block-image size-large is-resized\"><img loading=\"lazy\" decoding=\"async\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2023\/09\/stable_ratio-1024x683.png\" alt=\"\" class=\"wp-image-1024\" width=\"397\" height=\"265\"\/><\/figure>\n\n\n\n<p>\u3053\u308c\u3089\u306e\u6539\u5584\u306b\u3088\u308aPFP v4\u306f\u3001\u7d50\u6676\u69cb\u9020\u63a2\u7d22\u306b\u7528\u3044\u308b\u3053\u3068\u304c\u3067\u304d\u308b\u6c34\u6e96\u306b\u5230\u9054\u3057\u305f\u3068\u8003\u3048\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p><\/p>\n\n\n\n<h2 class=\"wp-block-heading\"><strong>\u307e\u3068\u3081<\/strong><\/h2>\n\n\n\n<p>PFP v4\u306e\u691c\u8a3c\u7d50\u679c\u3092\u793a\u3057\u307e\u3057\u305f\u3002v4\u3067\u306f\u3001v3\u3068\u6bd4\u8f03\u3057\u3066\u6709\u6a5f\u5206\u5b50\u306e\u6db2\u4f53\u5bc6\u5ea6\u306e\u518d\u73fe\u6027\u304c\u5927\u304d\u304f\u5411\u4e0a\u3057\u307e\u3057\u305f\u3002\u307e\u305f\u3001\u76f8\u56f3\u306e\u518d\u73fe\u6027\u3082\u5411\u4e0a\u3057\u3066\u304a\u308a\u3001\u7d50\u6676\u69cb\u9020\u63a2\u7d22\u306b\u7528\u3044\u308b\u3053\u3068\u304c\u3067\u304d\u308b\u6c34\u6e96\u3067\u3042\u308b\u3068\u8003\u3048\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p><\/p>\n\n\n\n<h2 class=\"wp-block-heading\"><strong>\u8a73\u7d30<\/strong><\/h2>\n\n\n\n<p>\u6db2\u4f53\u5bc6\u5ea6\u3084\u76f8\u56f3\u306e\u518d\u73fe\u6027\u5411\u4e0a\u306f\u3001\u69d8\u3005\u306a\u69cb\u9020\u306b\u5bfe\u3059\u308bPFP\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u3084\u529b\u3001\u5bc6\u5ea6\u306e\u518d\u73fe\u6027\u306e\u5411\u4e0a\u306b\u5bc4\u4e0e\u3057\u3066\u3044\u308b\u3068\u8003\u3048\u3066\u3044\u307e\u3059\u3002\u4ee5\u4e0b\u306f\u3001Crystal Open Database (COD) [5] \u306b\u542b\u307e\u308c\u308b\u7d50\u6676\u69cb\u9020\u306b\u5bfe\u3059\u308b\u691c\u8a3c\u7d50\u679c\u3067\u3059\u3002PFP\u304c\u30b5\u30dd\u30fc\u30c8\u3059\u308b72\u5143\u7d20\u3067\u69cb\u6210\u3055\u308c\u308b\u69cb\u9020\u3092\u5bfe\u8c61\u3068\u3057\u3066\u3044\u307e\u3059\u3002\u3053\u308c\u306fPFP\u306e\u5b66\u7fd2\u7528\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306b\u542b\u307e\u308c\u3066\u3044\u307e\u305b\u3093\u3002\u305f\u3060\u3057\u3001\u5b66\u7fd2\u7528\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306b\u542b\u307e\u308c\u3066\u3044\u308b\u3001Materials Project\u304b\u3089\u53d6\u5f97\u3057\u305f\u69cb\u9020\u306b\u540c\u3058\u69cb\u9020\u304c\u542b\u307e\u308c\u3066\u3044\u308b\u53ef\u80fd\u6027\u304c\u3042\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u3053\u308c\u3089\u306e\u7d50\u6676\u69cb\u9020\u3092DFT\u8a08\u7b97\u3067\u69cb\u9020\u6700\u9069\u5316\u3057\u305f\u5f8c\u3001\u539f\u5b50\u4f4d\u7f6e\u306b\u5fae\u5c0f\u5909\u4f4d\u3092\u52a0\u3048\u305f\u69cb\u9020\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u529b\u3092\u30d7\u30ed\u30c3\u30c8\u3057\u307e\u3057\u305f\u3002\u30a8\u30cd\u30eb\u30ae\u30fc\u306f\u539f\u5b50\u6570\u3067\u5272\u3063\u3066\u304a\u308a\u3001\u771f\u7a7a\u4e2d\u306e\u5358\u539f\u5b50\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u30920\u3068\u3057\u3066\u3044\u307e\u3059\u3002\u529b\u306f\u5404\u539f\u5b50\u306b\u50cd\u304f\u529b\u306eXYZ\u6210\u5206\u3092\u305d\u308c\u305e\u308c\u72ec\u7acb\u306b\u6bd4\u8f03\u3057\u3066\u3044\u307e\u3059\u3002\u30ab\u30e9\u30fc\u30b9\u30b1\u30fc\u30eb\u304clog\u30b9\u30b1\u30fc\u30eb\u306b\u306a\u3063\u3066\u304a\u308a\u3001\u8d64\u3044\u70b9\u4e00\u3064\u306f\u3001\u9752\u3044\u70b9\u4e00\u3064\u306e10<sup>3<\/sup>\u500d\u3042\u308b\u3044\u306f10<sup>7<\/sup>\u500d\u3068\u306a\u3063\u3066\u3044\u308b\u3053\u3068\u306b\u6ce8\u610f\u3057\u3066\u304f\u3060\u3055\u3044\u3002<\/p>\n\n\n\n<div class=\"wp-block-columns is-layout-flex wp-container-core-columns-is-layout-28f84493 wp-block-columns-is-layout-flex\">\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\">\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"943\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2023\/09\/energy_supported_v4-1024x943.png\" alt=\"\" class=\"wp-image-1025\"\/><\/figure>\n<\/div>\n\n\n\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\">\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"943\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2023\/09\/force_supported_v4-1024x943.png\" alt=\"\" class=\"wp-image-1026\"\/><\/figure>\n<\/div>\n<\/div>\n\n\n\n<p>DFT\u8a08\u7b97\u3067\u306e\u5024\u3068PFP\u3067\u306e\u5024\u3068\u306e\u8aa4\u5dee\u3092\u30d2\u30b9\u30c8\u30b0\u30e9\u30e0\u3067\u793a\u3057\u307e\u3059\u3002\u529b\u306fXYZ\u6210\u5206\u3092\u72ec\u7acb\u306b\u8a55\u4fa1\u3059\u308b\u306e\u3067\u306f\u306a\u304f\u3001\u30d9\u30af\u30c8\u30eb\u306e\u5dee\u306eL<sup>2<\/sup>\u30ce\u30eb\u30e0(\u9577\u3055)\u3092\u3068\u3063\u3066\u3044\u307e\u3059\u3002\u3044\u305a\u308c\u3082\u3001v4\u3067\u306fv3\u304b\u3089\u6539\u5584\u3057\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<div class=\"wp-block-columns is-layout-flex wp-container-core-columns-is-layout-28f84493 wp-block-columns-is-layout-flex\">\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\">\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"668\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2023\/09\/energy_error_supported-1024x668.png\" alt=\"\" class=\"wp-image-1029\"\/><\/figure>\n<\/div>\n\n\n\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\">\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"690\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2023\/09\/force_error_supported-1024x690.png\" alt=\"\" class=\"wp-image-1030\"\/><\/figure>\n<\/div>\n<\/div>\n\n\n\n<p>\u307e\u305f\u3001\u539f\u5b50\u4f4d\u7f6e\u306b\u5fae\u5c0f\u5909\u4f4d\u3092\u52a0\u3048\u308b\u524d\u5f8c\u3067\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u529b\u306e\u5909\u5316\u3092\u3001DFT\u8a08\u7b97\u3068PFP\u3068\u3067\u6bd4\u8f03\u3057\u3066\u3044\u307e\u3059\u3002\u5fae\u5c0f\u5909\u4f4d\u306b\u3088\u308b\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u529b\u306e\u5909\u5316\u306e\u8aa4\u5dee\u306f\u3001\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u529b\u306b\u5bfe\u3059\u308b\u8aa4\u5dee\u305d\u306e\u3082\u306e\u3088\u308a1\u6841\u4ee5\u4e0a\u5c0f\u3055\u304f\u306a\u308a\u307e\u3059\u3002\u3057\u305f\u304c\u3063\u3066\u3001Force Constant \u7b49\u306e\u5c40\u6240\u7684\u306a\u30a8\u30cd\u30eb\u30ae\u30fc\u66f2\u9762\u304c\u91cd\u8981\u3068\u306a\u308b\u7269\u6027\u5024\u306f\u3088\u308a\u7cbe\u5ea6\u3088\u304f\u8a08\u7b97\u3067\u304d\u308b\u3053\u3068\u304c\u671f\u5f85\u3067\u304d\u307e\u3059\u3002<\/p>\n\n\n\n<div class=\"wp-block-columns is-layout-flex wp-container-core-columns-is-layout-28f84493 wp-block-columns-is-layout-flex\">\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\">\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"668\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2023\/09\/delta_energy_error_supported-1024x668.png\" alt=\"\" class=\"wp-image-1027\"\/><\/figure>\n<\/div>\n\n\n\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\">\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"690\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2023\/09\/delta_force_error_supported-1024x690.png\" alt=\"\" class=\"wp-image-1028\"\/><\/figure>\n\n\n\n<p><\/p>\n<\/div>\n<\/div>\n\n\n\n<p>\u4f53\u7a4d\u306e\u518d\u73fe\u6027\u3092\u4ee5\u4e0b\u306b\u793a\u3057\u307e\u3059\u3002DFT\u8a08\u7b97\u3068PFP\u3067\u305d\u308c\u305e\u308c\u3001force\u304c0.005 eV\/\u00c5\u4ee5\u4e0b\u306b\u306a\u308b\u3088\u3046\u306b\u69cb\u9020\u6700\u9069\u5316\u3092\u884c\u3044\u307e\u3057\u305f\u3002H, C, N, O, P, S, F, Cl, Br, I \u306e\u307f\u3067\u69cb\u6210\u3055\u308c\u308b\u69cb\u9020\u3092organic\u3001\u305d\u308c\u4ee5\u5916\u3092non-organic\u3068\u5206\u985e\u3057\u3066\u3001\u5225\u3005\u306b\u6bd4\u8f03\u3057\u3066\u3044\u307e\u3059\u3002v4\u3067\u306f\u7279\u306b\u4f53\u7a4d\u3092\u5927\u304d\u304f\u5916\u3059\u69cb\u9020\u304c\u6e1b\u3063\u3066\u3044\u308b\u3053\u3068\u304c\u5206\u304b\u308a\u307e\u3059\u3002non-organic\u306a\u69cb\u9020\u306e\u4f53\u7a4d\u306b\u95a2\u3057\u3066\u306f\u826f\u3044\u518d\u73fe\u6027\u3092\u793a\u3057\u3066\u3044\u308b\u4e00\u65b9\u3067\u3001organic\u306a\u69cb\u9020\u306e\u4f53\u7a4d\u306e\u518d\u73fe\u6027\u306b\u306f\u3055\u3089\u306a\u308b\u6539\u5584\u306e\u4f59\u5730\u304c\u3042\u308b\u3068\u8003\u3048\u3066\u3044\u307e\u3059\u3002\u6709\u6a5f\u7d50\u6676\u306f\u5f3e\u6027\u7387\u304c\u5927\u304d\u304f\u3001\u5206\u5b50\u9593\u76f8\u4e92\u4f5c\u7528\u3068\u3044\u3046\u5f31\u3044\u529b\u304c\u95a2\u308f\u3063\u3066\u3044\u308b\u305f\u3081\u3001\u7121\u6a5f\u7d50\u6676\u3068\u6bd4\u3079\u3066\u4f53\u7a4d\u3092\u53b3\u5bc6\u306b\u518d\u73fe\u3059\u308b\u3053\u3068\u304c\u96e3\u3057\u3044\u3068\u8003\u3048\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<p>\u307e\u305f\u3001organic\u306a\u69cb\u9020\u306b\u5bfe\u3057\u3066\u306f5%\u7a0b\u5ea6\u4f53\u7a4d\u3092\u904e\u5270\u8a55\u4fa1\u3059\u308b\u50be\u5411\u304c\u3042\u308b\u305f\u3081\u3001\u6539\u5584\u3059\u3079\u304d\u8ab2\u984c\u3068\u6349\u3048\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<div class=\"wp-block-columns is-layout-flex wp-container-core-columns-is-layout-28f84493 wp-block-columns-is-layout-flex\">\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\">\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"705\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2023\/09\/relative_volume_tight_non-organic-1024x705.png\" alt=\"\" class=\"wp-image-1031\"\/><\/figure>\n<\/div>\n\n\n\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\">\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"692\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2023\/09\/volume_relative_error_tight_non-organic-1024x692.png\" alt=\"\" class=\"wp-image-1033\"\/><\/figure>\n<\/div>\n<\/div>\n\n\n\n<div class=\"wp-block-columns is-layout-flex wp-container-core-columns-is-layout-28f84493 wp-block-columns-is-layout-flex\">\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\">\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"715\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2023\/09\/relative_volume_tight_organic-1024x715.png\" alt=\"\" class=\"wp-image-1032\"\/><\/figure>\n<\/div>\n\n\n\n<div class=\"wp-block-column is-layout-flow wp-block-column-is-layout-flow\">\n<figure class=\"wp-block-image size-large\"><img loading=\"lazy\" decoding=\"async\" width=\"1024\" height=\"692\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2023\/09\/volume_relative_error_tight_organic-1024x692.png\" alt=\"\" class=\"wp-image-1034\"\/><\/figure>\n<\/div>\n<\/div>\n\n\n\n<h2 class=\"wp-block-heading\">Acknowledgement<\/h2>\n\n\n\n<p>PFP\u306e\u6700\u65b0\u7248(v4)\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<p><\/p>\n\n\n\n<h2 class=\"wp-block-heading\">\u53c2\u8003\u6587\u732e<\/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.<br><a href=\"https:\/\/doi.org\/10.1038\/s41467-022-30687-9\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/doi.org\/10.1038\/s41467-022-30687-9<\/a><\/p>\n\n\n\n<p>[2] Stefan Grimme, Jens Antony, Stephan Ehrlich, Helge Krieg. &#8220;A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu&#8221; J. Chem. Phys. 132, 154104 (2010).<br><a href=\"https:\/\/aip.scitation.org\/doi\/10.1063\/1.3382344\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/aip.scitation.org\/doi\/10.1063\/1.3382344<\/a><\/p>\n\n\n\n<p>[3] Stefan Grimme, Stephan Ehrlich, Lars Goerigk. &#8220;Effect of the damping function in dispersion corrected density functional theory&#8221; Comp. Chem. 32, 7, 1456-1465 (2011).<br><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><\/p>\n\n\n\n<p>[4] \u201cMaterials Project\u201d <a href=\"https:\/\/materialsproject.org\/\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/materialsproject.org\/<\/a><\/p>\n\n\n\n<p>[5] \u201cCrystallography Open Database\u201d <a href=\"https:\/\/www.crystallography.net\/cod\/\" rel=\"nofollow noopener\" target=\"_blank\">https:\/\/www.crystallography.net\/cod\/<\/a><\/p>\n\n\n\n<p><\/p>\n\n\n\n<p><\/p>\n","protected":false},"featured_media":1021,"template":"","meta":{"_acf_changed":false},"news_category":[15],"class_list":["post-1035","news","type-news","status-publish","has-post-thumbnail","hentry","news_category-products-services"],"acf":[],"_links":{"self":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/news\/1035","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/news"}],"about":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/types\/news"}],"wp:featuredmedia":[{"embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media\/1021"}],"wp:attachment":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media?parent=1035"}],"wp:term":[{"taxonomy":"news_category","embeddable":true,"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/news_category?post=1035"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}