{"id":4380,"date":"2025-06-11T16:01:54","date_gmt":"2025-06-11T07:01:54","guid":{"rendered":"https:\/\/matlantis.com\/ja\/?post_type=product&#038;p=4380"},"modified":"2025-07-17T15:12:32","modified_gmt":"2025-07-17T06:12:32","slug":"validation","status":"publish","type":"product","link":"https:\/\/matlantis.com\/ja\/product\/validation\/","title":{"rendered":"PFP\u306e\u4e88\u6e2c\u6027\u80fd\u691c\u8a3c"},"content":{"rendered":"\n<div class=\"wp-block-group is-horizontal is-content-justification-center is-layout-flex wp-container-core-group-is-layout-4f6f85ca wp-block-group-is-layout-flex\">\n<p><a href=\"#section-01\">PFP\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u529b\u306e\u4e88\u6e2c\u6027\u80fd\u691c\u8a3c<\/a><\/p>\n\n\n\n<p><a href=\"#section-02\">PFP\u306b\u3088\u308b\u6750\u6599\u7279\u6027\u306e\u518d\u73fe\u691c\u8a3c<\/a><\/p>\n<\/div>\n\n\n\n<h2 class=\"wp-block-heading\" id=\"section-01\">PFP\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u529b\u306e\u4e88\u6e2c\u6027\u80fd\u691c\u8a3c<\/h2>\n\n\n\n<p>PFP\u306funiversal\u306aMLIP\u3092\u76ee\u6307\u3057\u3001\u81ea\u7136\u754c\u306b\u5b58\u5728\u3059\u308b\u5168\u3066\u306e\u5143\u7d20\u3092\u7db2\u7f85\u3059\u308b96\u5143\u7d20\u5bfe\u8c61\u306b\u3001\u81a8\u5927\u306a\u7d44\u307f\u5408\u308f\u305b\u3092\u5b66\u7fd2\u3055\u305b\u3066\u304d\u307e\u3057\u305f\u3002\u6559\u5e2b\u30c7\u30fc\u30bf\u3068\u306a\u308b\u5b66\u7fd2\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306b\u306f\u3001\u56f31\u306b\u793a\u3059\u3088\u3046\u306b\u5206\u5b50\u3084\u7d50\u6676\u3060\u3051\u3067\u306a\u304f\u3001\u30b9\u30e9\u30d6\u3084\u30af\u30e9\u30b9\u30bf\u30fc\u3001\u4e0d\u898f\u5247\u306a\u69cb\u9020\u3001\u5438\u7740\u69cb\u9020\u306a\u3069\u69d8\u3005\u306a\u69cb\u9020\u3068\u305d\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u3092\u542b\u3093\u3067\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"550\" height=\"470\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2025\/06\/PFP\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u529b\u306e\u4e88\u6e2c\u6027\u80fd\u691c\u8a3c.png\" alt=\"\" class=\"wp-image-4381\" style=\"width:515px\"\/><figcaption class=\"wp-element-caption\">\u56f31. PFP\u306e\u5b66\u7fd2\u306b\u7528\u3044\u305f\u69d8\u3005\u306a\u69cb\u9020<\/figcaption><\/figure>\n\n\n\n<p>PFP\u306e\u73fe\u5b9f\u4e16\u754c\u306b\u5b58\u5728\u3059\u308b\u591a\u69d8\u306a\u7269\u8cea\u306b\u5bfe\u3059\u308b\u518d\u73fe\u6027\u3092\u78ba\u8a8d\u3059\u308b\u305f\u3081\u3001<a href=\"https:\/\/www.crystallography.net\/cod\/\" target=\"_blank\" rel=\"noreferrer noopener nofollow\">Crystallography Open Database (COD)<\/a>\u3092\u5229\u7528\u3057\u3066\u518d\u73fe\u6027\u306e\u691c\u8a3c\u3092\u884c\u3044\u307e\u3057\u305f\u3002\u306a\u304a\u3001\u3053\u3053\u3067\u7528\u3044\u308bCOD\u69cb\u9020\u3092\u7528\u3044\u305f\u30d9\u30f3\u30c1\u30de\u30fc\u30af\u30c7\u30fc\u30bf\u30bb\u30c3\u30c8\u306fPFP\u306e\u5b66\u7fd2\u306b\u306f\u5229\u7528\u3057\u3066\u3044\u307e\u305b\u3093\u3002\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u529b\u306b\u95a2\u3057\u3066\u306e\u7d50\u679c\u3092\u56f32\u306b\u793a\u3057\u307e\u3059\u3002\u30d7\u30ed\u30c3\u30c8\u306e\u8272\u306f\u30c7\u30fc\u30bf\u306e\u5bc6\u5ea6\u3092\u8868\u3057\u3066\u3044\u307e\u3059\u3002\u8d64\u3044\u90e8\u5206\u306b\u306f\u591a\u304f\u306e\u30c7\u30fc\u30bf\u304c\u3042\u308a\u3001\u9752\u3044\u90e8\u5206\u306b\u306f\u30c7\u30fc\u30bf\u304c\u5c11\u306a\u3044\u3053\u3068\u3092\u8868\u3057\u3066\u3044\u307e\u3059\u3002\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u529b\u306f\u3001\u69cb\u9020\u6700\u9069\u5316\u3092\u884c\u3044\u3001\u5fae\u5c0f\u5909\u4f4d\u3092\u52a0\u3048\u305f\u69cb\u9020\u306b\u5bfe\u3057\u3066\u8a08\u7b97\u3092\u884c\u3063\u3066\u3044\u307e\u3059\u3002\u307e\u305f\u3001\u30a8\u30cd\u30eb\u30ae\u30fc\u306b\u95a2\u3057\u3066\u306f\u30011\u539f\u5b50\u3042\u305f\u308a\u3001\u529b\u306b\u95a2\u3057\u3066\u306f\u3001\u5404\u539f\u5b50\u306b\u304b\u304b\u308b\u529b\u306exyz\u6210\u5206\u3092\u305d\u308c\u305e\u308c\u72ec\u7acb\u306a\u70b9\u3068\u3057\u3066\u30d7\u30ed\u30c3\u30c8\u3057\u3066\u3044\u307e\u3059\u3002\u6709\u6a5f\u7d50\u6676\u3001\u932f\u4f53\u7d50\u6676\u3001\u7121\u6a5f\u7d50\u6676\u306a\u3069\u69d8\u3005\u306a\u56fa\u4f53\u306b\u5bfe\u3057\u3066\u3001PFP\u306f\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u529b\u3001\u305d\u306e\u4e21\u65b9\u306b\u3064\u3044\u3066\u3001\u9ad8\u3044\u7cbe\u5ea6\u3067DFT\u306e\u7d50\u679c\u3092\u518d\u73fe\u3067\u304d\u3066\u3044\u308b\u3053\u3068\u304c\u78ba\u8a8d\u3067\u304d\u3066\u3044\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"929\" height=\"1160\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2025\/06\/PFP\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u529b\u306e\u4e88\u6e2c\u6027\u80fd\u691c\u8a3c_2_ja.png\" alt=\"\" class=\"wp-image-4382\" style=\"width:515px\"\/><figcaption class=\"wp-element-caption\">\u56f32. PFP\u3068DFT\u3092\u7528\u3044\u3066\u7b97\u51fa\u3057\u305f\u30a8\u30cd\u30eb\u30ae\u30fc\u3068\u529b\u306e\u6bd4\u8f03<\/figcaption><\/figure>\n\n\n\n<h2 class=\"wp-block-heading\" id=\"section-02\">PFP\u306b\u3088\u308b\u6750\u6599\u7279\u6027\u306e\u518d\u73fe\u691c\u8a3c<\/h2>\n\n\n\n<p>\u7269\u8cea\u306e\u5bc6\u5ea6\u3001\u76f8\u56f3\u306f\u539f\u5b50\u540c\u58eb\u306e\u76f8\u4e92\u4f5c\u7528\u306e\u5f71\u97ff\u3092\u5f37\u304f\u53d7\u3051\u3066\u6c7a\u307e\u308a\u307e\u3059\u3002\u305d\u306e\u305f\u3081\u3001\u3053\u308c\u3089\u306e\u7279\u6027\u304c\u518d\u73fe\u3067\u304d\u308c\u3070\u3001\u539f\u5b50\u540c\u58eb\u306e\u76f8\u4e92\u4f5c\u7528\u3092\u8003\u616e\u3057\u305f\u632f\u821e\u3044\u3092\u518d\u73fe\u3067\u304d\u3066\u3044\u308b\u3053\u3068\u306b\u306a\u308a\u307e\u3059\u3002\u3053\u3053\u3067\u306f\u3001\u6709\u6a5f\u5316\u5408\u7269\u306e\u6db2\u4f53\u306e\u5bc6\u5ea6\u3068\u7121\u6a5f\u7d50\u6676\u306e\u76f8\u56f3\u306b\u3064\u3044\u3066\u691c\u8a3c\u3092\u884c\u3063\u305f\u7d50\u679c\u306b\u3064\u3044\u3066\u7d39\u4ecb\u3057\u307e\u3059\u3002<\/p>\n\n\n\n<h3 class=\"wp-block-heading\">\u6db2\u4f53\u306e\u5bc6\u5ea6\u306b\u3064\u3044\u3066\u306e\u691c\u8a3c<br><\/h3>\n\n\n\n<p>\u5b9f\u9a13\u3067\u3088\u304f\u7528\u3044\u3089\u308c\u308b\u6709\u6a5f\u5316\u5408\u726925\u7a2e\u306e\u5bc6\u5ea6\u306e\u5b9f\u9a13\u5024\u3068\u3001PFP\u3092\u7528\u3044\u3066\u8a08\u7b97\u3057\u305f\u5024\u306b\u3064\u3044\u3066\u6bd4\u8f03\u3057\u305f\u7d50\u679c\u3092\u56f33\u306b\u793a\u3057\u307e\u3059\u3002\u70b9\u304c\u5bfe\u89d2\u7dda\u306b\u8fd1\u3044\u307b\u3069\u3001\u7cbe\u5ea6\u9ad8\u304f\u518d\u73fe\u3067\u304d\u3066\u3044\u308b\u3053\u3068\u3092\u8868\u3057\u3066\u3044\u307e\u3059\u3002\u307b\u3068\u3093\u3069\u306e\u6709\u6a5f\u5316\u5408\u7269\u306e\u5bc6\u5ea6\u3092\u9ad8\u3044\u7cbe\u5ea6\u3067\u518d\u73fe\u3067\u304d\u3066\u3044\u308b\u3053\u3068\u304c\u308f\u304b\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"700\" height=\"780\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2025\/06\/\u6db2\u4f53\u306e\u5bc6\u5ea6\u306b\u3064\u3044\u3066\u306e\u691c\u8a3c.png\" alt=\"\" class=\"wp-image-4383\" style=\"width:515px\"\/><figcaption class=\"wp-element-caption\">\u56f33. \u6709\u6a5f\u5316\u5408\u7269\u306e\u5bc6\u5ea6\u306e\u5b9f\u9a13\u5024\u3068PFP\u8a08\u7b97\u5024\u306e\u6bd4\u8f03<\/figcaption><\/figure>\n\n\n\n<h3 class=\"wp-block-heading\">\u76f8\u56f3\u306b\u3064\u3044\u3066\u306e\u691c\u8a3c<\/h3>\n\n\n\n<p>\u6b21\u306b\u3001\u7121\u6a5f\u7d50\u6676\u306e\u76f8\u56f3\u306b\u3064\u3044\u3066\u306e\u691c\u8a3c\u7d50\u679c\u306b\u3064\u3044\u3066\u7d39\u4ecb\u3057\u307e\u3059\u3002\u7121\u6a5f\u7d50\u6676\u306e\u76f8\u56f3\u306f\u3001\u5143\u7d20\u306e\u7d44\u6210\u3068\u5f62\u6210\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u7a7a\u9593\u306b\u69d8\u3005\u306a\u7d50\u6676\u69cb\u9020\u3092\u914d\u7f6e\u3057\u305f\u56f3\u3067\u3059\u3002\u3053\u3053\u3067\u306f\u76f8\u56f3\u306e\u518d\u73fe\u6027\u306e\u6307\u6a19\u3068\u3057\u3066\u3001\u76f8\u56f3\u3092\u63cf\u3044\u305f\u3068\u304d\u306e\u5b89\u5b9a\u69cb\u9020\u4ee5\u5916\u306e\u7d50\u6676\u69cb\u9020\u306e\u30a8\u30cd\u30eb\u30ae\u30fc (energy above hull) \u306e\u4e88\u6e2c\u7cbe\u5ea6\u306b\u7740\u76ee\u3057\u307e\u3057\u305f\u3002\u3053\u308c\u306f\u3001\u76f8\u56f3\u306b\u304a\u3051\u308b\u51f8\u5305\u304c\u6b63\u3057\u304f\u63cf\u3051\u3066\u3044\u308b\u3053\u3068\u306b\u52a0\u3048\u3001\u985e\u4f3c\u306e\u7d44\u6210\u3092\u6301\u3064\u7d50\u6676\u69cb\u9020\u9593\u306e\u30a8\u30cd\u30eb\u30ae\u30fc\u306e\u5dee\u304c\u6b63\u3057\u304f\u8868\u73fe\u3067\u304d\u3066\u3044\u308b\u304b\u3069\u3046\u304b\u3092\u6e2c\u308b\u6307\u6a19\u306b\u306a\u308a\u307e\u3059\u3002\u5f97\u3089\u308c\u305f\u7d50\u679c\u3092\u4ee5\u4e0b\u306b\u793a\u3057\u307e\u3059\u3002\u30c7\u30fc\u30bf\u304c\u5bfe\u89d2\u7dda\u4e0a\u306b\u96c6\u4e2d\u3057\u3066\u3044\u308b\u3053\u3068\u304b\u3089\u3001\u9ad8\u3044\u7cbe\u5ea6\u3067\u518d\u73fe\u3067\u304d\u3066\u3044\u308b\u3053\u3068\u304c\u308f\u304b\u308a\u307e\u3059\u3002<\/p>\n\n\n\n<figure class=\"wp-block-image aligncenter size-full is-resized\"><img loading=\"lazy\" decoding=\"async\" width=\"872\" height=\"747\" src=\"https:\/\/matlantis.com\/wp-content\/uploads\/2025\/06\/\u76f8\u56f3\u306b\u3064\u3044\u3066\u306e\u691c\u8a3c.png\" alt=\"\" class=\"wp-image-4384\" style=\"width:515px\"\/><figcaption class=\"wp-element-caption\">\u56f34. DFT\u3068PFP\u3067\u8a08\u7b97\u3057\u305fenergy above hull\u306e\u6bd4\u8f03<\/figcaption><\/figure>\n\n\n\n<p><\/p>\n\n\n\n<p><\/p>\n","protected":false},"featured_media":0,"template":"","meta":{"_acf_changed":false},"class_list":["post-4380","product","type-product","status-publish","hentry"],"acf":[],"_links":{"self":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/product\/4380","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/product"}],"about":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/types\/product"}],"wp:attachment":[{"href":"https:\/\/matlantis.com\/ja\/wp-json\/wp\/v2\/media?parent=4380"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}