{"id":247191,"date":"2023-02-28T05:57:04","date_gmt":"2023-02-27T21:57:04","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=247191"},"modified":"2023-02-27T10:58:21","modified_gmt":"2023-02-27T02:58:21","slug":"nature-computational-science%ef%bc%9a%e5%8e%9f%e5%ad%90%e9%97%b4%e5%8a%bf%e7%9a%84%e6%b7%b1%e5%ba%a6%e5%ad%a6%e4%b9%a0%e7%94%a8%e4%ba%8e%e6%96%b0%e6%9d%90%e6%96%99%e5%bc%80%e5%8f%91","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=247191","title":{"rendered":"Nature Computational Science\uff1a\u539f\u5b50\u95f4\u52bf\u7684\u6df1\u5ea6\u5b66\u4e60\u7528\u4e8e\u65b0\u6750\u6599\u5f00\u53d1"},"content":{"rendered":"<p style=\"text-align: center;\"><strong>\u4e00\u3001\u3010\u5bfc\u8bfb\u3011<\/strong><\/p>\n<p><span style=\"color: #003366;\"><strong>\u539f\u5b50\u95f4\u52bf\uff08IAPs\uff09<\/strong><\/span>\u662f\u63cf\u8ff0\u51dd\u805a\u6001\u7269\u8d28\u4e2d\u539f\u5b50\u4e0e\u539f\u5b50\u95f4\u76f8\u4e92\u4f5c\u7528\u7684\u52bf\u80fd\u3002\u7528\u673a\u5668\u5b66\u4e60\u5f00\u53d1\u63cf\u8ff0\u76f8\u53d8\u7cfb\u7edf\u7684\u539f\u5b50\u95f4\u52bf\u53ef\u4ee5\u66f4\u597d\u5730\u6a21\u62df\u590d\u6742\u7cfb\u7edf\u3002\u539f\u5b50\u6a21\u62df\u4e3a\u7406\u89e3\u7ed3\u6784\u76f8\u53d8\u7684\u7269\u7406\u673a\u5236\u63d0\u4f9b\u4e86\u6709\u6548\u624b\u6bb5\u3002\u5927\u591a\u6570\u6750\u6599\u8ba1\u7b97\u7814\u7a76\u7684\u7b2c\u4e00\u6b65\u662f\u83b7\u5f97\u5e73\u8861\u7ed3\u6784\uff0c\u8fd9\u6d89\u53ca\u5728\u6240\u6709\u72ec\u7acb\u6676\u683c\u548c\u539f\u5b50\u81ea\u7531\u5ea6\u4e0a\u5bfc\u822a\u52bf\u80fd\u9762\uff08PES\uff09\u4ee5\u5bfb\u6c42\u6700\u5c0f\u503c\u3002\u539f\u5b50\u6a21\u62df\u8fd8\u7528\u4e8e\u63a2\u7d22\u6750\u6599\u7cfb\u7edf\u7684\u52a8\u529b\u5b66\u6f14\u5316\uff0c\u5e76\u83b7\u5f97\u70ed\u529b\u5b66\u5e73\u5747\u503c\u548c\u52a8\u529b\u5b66\u6027\u8d28\uff08\u4f8b\u5982\u6269\u6563\u5e38\u6570\uff09\u3002\u5c3d\u7ba1\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\uff08DFT\uff09\u7b49\u7535\u5b50\u7ed3\u6784\u65b9\u6cd5\u63d0\u4f9b\u4e86PES\u7684\u6700\u51c6\u786e\u63cf\u8ff0\uff0c\u7136\u800c\uff0c\u73b0\u6709\u7684IAP\u6216\u4f7f\u7528\u89c4\u6a21\u8f83\u5c0f\uff0c\u6216\u5bf9\u4e00\u822c\u5e94\u7528\u6765\u8bf4\u592a\u4e0d\u51c6\u786e\u3002<\/p>\n<p style=\"text-align: center;\"><strong>\u4e8c\u3001\u3010\u6210\u679c\u63a0\u5f71\u3011<\/strong><\/p>\n<p>\u6765\u81ea<strong>\u7f8e\u56fd\u52a0\u5dde\u5927\u5b66\u5723\u5730\u4e9a\u54e5\u5206\u6821<\/strong><strong>Shyue Ping Ong<\/strong><strong>\uff08\u738b\u5b66\u5f6c\uff09\u6559\u6388<\/strong>\u56e2\u961f\u62a5\u544a\u4e86\u57fa\u4e8e\u5177\u6709\u4e09\u4f53\u76f8\u4e92\u4f5c\u7528\u7684\u56fe\u5f62\u795e\u7ecf\u7f51\u7edc\uff08M3GNet\uff09\u7684\u6750\u6599\u901a\u7528IAP\u3002M3GNet IAP\u662f\u5728\u8fc7\u53bb\u5341\u5e74\u4e2d\u7531\u6750\u6599\u9879\u76ee\u6267\u884c\u7684\u5927\u89c4\u6a21\u7ed3\u6784\u5f1b\u8c6b\u6570\u636e\u5e93\u4e0a\u8fdb\u884c\u7684\u57f9\u8bad\uff0c\u5728\u7ed3\u6784\u5f1b\u8c6b\u3001\u52a8\u6001\u6a21\u62df\u548c\u4e0d\u540c\u5316\u5b66\u7a7a\u95f4\u6750\u6599\u7684\u6027\u80fd\u9884\u6d4b\u65b9\u9762\u5177\u6709\u5e7f\u6cdb\u7684\u5e94\u7528\u3002\u57fa\u4e8eM3GNet\u80fd\u91cf\uff0c\u4ece3100\u4e07\u4e2a\u5047\u8bbe\u6676\u4f53\u7ed3\u6784\u7684\u7b5b\u9009\u4e2d\uff0c\u7ea6180\u4e07\u79cd\u6750\u6599\u88ab\u786e\u5b9a\u4e3a\u5bf9\u73b0\u6709\u6750\u6599\u9879\u76ee\u6676\u4f53\u5177\u6709\u6f5c\u5728\u7a33\u5b9a\u6027\u3002\u5728\u51f8\u58f3\u4e0a\u65b9\u80fd\u91cf\u6700\u4f4e\u7684\u524d2000\u79cd\u6750\u6599\u4e2d\uff0c1578\u79cd\u6750\u6599\u901a\u8fc7\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba\u8ba1\u7b97\u88ab\u8bc1\u5b9e\u662f\u7a33\u5b9a\u7684\u3002\u8fd9\u4e9b\u7ed3\u679c\u8868\u660e\uff0c\u673a\u5668\u5b66\u4e60\u52a0\u901f\u4e86\u53d1\u73b0\u5177\u6709\u7279\u6b8a\u6027\u8d28\u7684\u53ef\u5408\u6210\u6750\u6599\u7684\u9014\u5f84\u3002\u7814\u7a76\u6210\u679c\u4ee5\u9898\u4e3a\u201c<strong>A universal graph deep learning interatomic potential for the periodic table<\/strong>\u201d \u53d1\u8868\u5728\u77e5\u540d\u671f\u520a<strong><em>Nature Computational Science<\/em><\/strong>\u4e0a\uff0c<span style=\"color: #000000;\">Chi Chen\u535a\u58eb\u4e3a\u672c\u6587\u7684\u4e00\u4f5c\u517c\u901a\u8baf\u4f5c\u8005\u3002<\/span><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-247192\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/02\/0-7.png\" alt=\"\" width=\"600\" height=\"235\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/02\/0-7.png 600w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/02\/0-7-300x118.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p style=\"text-align: center;\"><strong>\u4e09\u3001\u3010\u6838\u5fc3\u521b\u65b0\u70b9\u3011<\/strong><\/p>\n<p><span style=\"color: #003366;\"><strong>\u221a\u62a5\u544a\u4e86\u57fa\u4e8e\u5177\u6709\u4e09\u4f53\u76f8\u4e92\u4f5c\u7528\u7684\u56fe\u5f62\u795e\u7ecf\u7f51\u7edc\uff08M3GNet\uff09\u7684\u6750\u6599\u901a\u7528IAP\u2014M3GNet IAP\uff0c\u5176\u5728\u7ed3\u6784\u5f1b\u8c6b\u3001\u52a8\u6001\u6a21\u62df\u548c\u4e0d\u540c\u5316\u5b66\u7a7a\u95f4\u6750\u6599\u7684\u6027\u80fd\u9884\u6d4b\u65b9\u9762\u5177\u6709\u5e7f\u6cdb\u7684\u5e94\u7528\u00a0<\/strong><\/span><\/p>\n<p style=\"text-align: center;\"><strong>\u56db\u3001\u3010\u6210\u679c\u63a0\u5f71\u3011<\/strong><\/p>\n<p><strong>\u00a0<img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-247193\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/02\/1-19.png\" alt=\"\" width=\"600\" height=\"307\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/02\/1-19.png 600w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/02\/1-19-300x154.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/strong><\/p>\n<p style=\"text-align: center;\"><strong>\u56fe<\/strong><strong>1\u00a0<\/strong><strong>\u591a\u4f53\u56fe\u52bf\u539f\u7406\u56fe\u53ca\u4e3b\u8981\u8ba1\u7b97\u6a21\u5757<\/strong><strong> \u00a92022 Springer Nature<\/strong><\/p>\n<p>\u8be5\u6a21\u578b\u67b6\u6784\u4ece\u5305\u542b\u4f4d\u7f6e\u7684\u56fe\u5f62\u5f00\u59cb\uff0c\u7136\u540e\u7ecf\u8fc7\u7279\u5f81\u5316\u8fc7\u7a0b\uff0c\u63a5\u7740\u662f\u4e3b\u6a21\u5757\uff0c\u7136\u540e\u662f\u5e26\u6709\u80fd\u91cf\u3001\u529b\u548c\u5e94\u529b\u8f93\u51fa\u7684\u8bfb\u51fa\u6a21\u5757\u3002<\/p>\n<p>&nbsp;<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-247194\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/02\/2-16.png\" alt=\"\" width=\"600\" height=\"668\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/02\/2-16.png 600w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/02\/2-16-269x300.png 269w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p style=\"text-align: center;\"><strong>\u56fe<\/strong><strong>2\u00a0<\/strong><strong>MPF.2021.2.8<\/strong><strong>\u6570\u636e\u96c6\u7684\u5206\u5e03<\/strong><strong> \u00a92022 Springer Nature<\/strong><\/p>\n<p>\uff08a-b\uff09\u539f\u5b50\u7684\u7ed3\u6784\u80fd\uff08<em>E<\/em>\uff09\u4e0e\u529b\u548c\u5e94\u529b\u5206\u91cf\u5206\u5e03\u95f4\u7684\u5173\u7cfb\u3002<\/p>\n<p>\uff08c\uff09\u5f84\u5411\u5206\u5e03\u51fd\u6570g\uff08r\uff09\uff08\u6df1\u84dd\u8272\u7ebf\uff09\u548c\u539f\u5b50\u5bf9\u8ddd\u79bb\u5206\u5e03\u5bc6\u5ea6\uff08\u6d45\u84dd\u8272\u76f4\u65b9\u56fe\uff09\u3002<\/p>\n<p>\uff08d\uff09\u6570\u636e\u96c6\u4e2d\u6240\u6709\u539f\u5b50\u7684\u5143\u7d20\u8ba1\u6570\uff0c\u6db5\u76d6\u5468\u671f\u8868\u4e2d\u768489\u79cd\u5143\u7d20\u3002<\/p>\n<p>&nbsp;<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-247195\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/02\/3-15.png\" alt=\"\" width=\"600\" height=\"600\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/02\/3-15.png 600w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/02\/3-15-150x150.png 150w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/02\/3-15-300x300.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p><strong>\u56fe<\/strong><strong>3\u00a0<\/strong><strong>\u6a21\u578b\u5bf9\u6d4b\u8bd5\u6570\u636e\u96c6\u7684\u9884\u6d4b\u4e0e<\/strong><strong>DFT<\/strong><strong>\u8ba1\u7b97\u7684\u5bf9\u6bd4<\/strong><strong> \u00a92022 Springer Nature<\/strong><\/p>\n<p>\uff08a-c\uff09\u4ece\u80fd\u91cf\u3001\u529b\u548c\u5e94\u529b\u7684\u6d4b\u8bd5\u6570\u636e\u6765\u770b\uff0c\u6a21\u578b\u9884\u6d4b\u548cDFT\u771f\u5b9e\u503c\u5339\u914d\u826f\u597d\u3002<\/p>\n<p>\uff08d-f\uff09\u80fd\u91cf\u3001\u529b\u548c\u5e94\u529b\u7684\u7d2f\u79ef\u8bef\u5dee\u5206\u5e03\u3002<\/p>\n<p>\uff08g\uff09\u6a21\u578b\u8ba1\u7b97\u76841521\u4e2a\u58f0\u5b50DOS\u4e2d\u5fc3\u6570\u636e\uff08\u03c9\u0302\uff09\u4e0ePetretto\u548c\u540c\u4e8b\u7684PBEsol DFT\u8ba1\u7b97\u7ed3\u679c\uff08\u03c9\u0304\uff09\u4e4b\u95f4\u7684\u5bf9\u6bd4\u3002<\/p>\n<p>\uff08h\uff09M3GNet\u6a21\u578b\uff08T\u0302Debye\uff09\u8ba1\u7b97\u768411848\u4e2aDebye\u6e29\u5ea6\uff08\u4e0d\u5305\u62ec\u8d1f\u6a21\u91cf\uff09\u4e0ede Jong\u7b49\u4eba\u7684PBE DFT\u5f39\u6027\u5f20\u91cf\u4e4b\u95f4\u7684\u5bf9\u6bd4\u00a0<\/p>\n<p>&nbsp;<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-247196\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/02\/4-14.png\" alt=\"\" width=\"600\" height=\"264\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/02\/4-14.png 600w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/02\/4-14-300x132.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p style=\"text-align: center;\"><strong>\u56fe<\/strong><strong>4\u00a0<\/strong><strong>M3GNet<\/strong><strong>\u6676\u4f53\u7ed3\u6784\u7684\u5f1b\u8c6b<\/strong><strong> \u00a92022 Springer Nature<\/strong><\/p>\n<p>\uff08a\uff09M3GNet\u5f1b\u8c6b\u7ed3\u6784\u76f8\u5bf9\u4e8eDFT\u5f1b\u8c6b\u7ed3\u6784\u7684\u4f53\u79ef\u7edd\u5bf9\u767e\u5206\u6bd4\u8bef\u5dee\u5206\u5e03\u3002<\/p>\n<p>\uff08b\uff09M3GNet\u9884\u6d4b\u7684\u80fd\u91cf\uff08\u00ca\uff09\u4e0e\u4f7f\u7528M3GNet\u548cDFT\u653e\u677e\u7684\u521d\u59cb\u7ed3\u6784\u7684\u57fa\u6001\u80fd\u91cf\uff08<em>E<\/em><sub>gs<\/sub>\uff09\u4e4b\u95f4\u7684\u5dee\u5f02\u3002<\/p>\n<p>&nbsp;<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"aligncenter size-full wp-image-247197\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/02\/5-11.png\" alt=\"\" width=\"600\" height=\"601\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/02\/5-11.png 600w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/02\/5-11-150x150.png 150w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/02\/5-11-300x300.png 300w\" sizes=\"(max-width: 600px) 100vw, 600px\" \/><\/p>\n<p style=\"text-align: center;\"><strong>\u56fe<\/strong><strong>5\u00a0<\/strong><strong>M3GNet<\/strong><strong>\u5728\u6750\u6599\u53d1\u73b0\u4e2d\u7684\u5e94\u7528<\/strong><strong> \u00a92022 Springer Nature<\/strong><\/p>\n<p>\uff08a\uff09\u6765\u81ea\u4efb\u4f55\u5316\u5b66\u548c\u6c27\u5316\u7269\u7684\u524d1000\u79cd\u6700\u4f4e<em>E<\/em><sub>hull-m<\/sub>\u6750\u6599\u7684<em>E<\/em><sub>hull<\/sub>\u5206\u5e03\u3002<\/p>\n<p>\uff08b\uff09\u5728\u6240\u6709\u6750\u6599\u548c\u6c27\u5316\u7269\u6750\u6599\u7684\u524d1000\u4e2d\uff0c\u4f4e\u4e8e<em>E<\/em><sub>hull-df<\/sub>t\u7684\u6750\u6599\u6bd4\u4f8b\u3002<\/p>\n<p>\uff08c-d\uff09\u6240\u6709\u6750\u6599\u548c\u6c27\u5316\u7269\u6750\u6599\u7684\u6700\u7ec8M3GNet\u9884\u6d4b\u80fd\u91cf\u4e0eDFT\u80fd\u91cf\u7684\u5173\u7cfb\u56fe\u3002<\/p>\n<p style=\"text-align: center;\"><strong>\u4e94\u3001\u3010\u6210\u679c\u542f\u793a\u3011<\/strong><\/p>\n<p>\u5728\u8fd9\u9879\u5de5\u4f5c\u4e2d\uff0c\u4f5c\u8005\u901a\u8fc7\u5c06\u4f20\u7edfIAP\u7684\u8bb8\u591a\u8eab\u4f53\u7279\u5f81\u4e0e\u7075\u6d3b\u7684\u56fe\u6750\u6599\u8868\u793a\u76f8\u7ed3\u5408\uff0c\u5f00\u53d1\u4e86\u57fa\u4e8e\u56fe\u7684\u6df1\u5ea6\u5b66\u4e60IAP\u7684\u5f62\u5f0f\u3002\u81ea2011\u5e74\u6750\u6599\u9879\u76ee\u6210\u7acb\u4ee5\u6765\uff0c\u7814\u7a76\u4eba\u5458\u4f7f\u7528\u4e86\u5927\u91cf\u672a\u5f00\u53d1\u7684\u6570\u636e\u96c6\uff0c\u8be5\u6570\u636e\u96c6\u5305\u542b\u6765\u81ea\u7ed3\u6784\u677e\u5f1b\u7684187000\u591a\u4e2a\u80fd\u91cf\u30011600000\u4e2a\u529b\u548c1600000\u4e2a\u5e94\u529b\u3002\u57fa\u4e8e\u5177\u6709\u4e09\u4f53\u76f8\u4e92\u4f5c\u7528\uff08M3GNet\uff09\u7684\u56fe\u5f62\u795e\u7ecf\u7f51\u7edc\uff08GNN\uff09\u4e3a\u5468\u671f\u8868\u768489\u4e2a\u5143\u7d20\u8bad\u7ec3\u4e86\u4e00\u4e2a\u901a\u7528IAP\uff0c\u8be5\u5143\u7d20\u5177\u6709\u4f4e\u80fd\u91cf\u3001\u529b\u548c\u5e94\u529b\u8bef\u5dee\u3002\u968f\u540e\u6f14\u793a\u4e86M3GNet\u5728\u58f0\u5b50\u548c\u5f39\u6027\u8ba1\u7b97\u3001\u7ed3\u6784\u5f1b\u8c6b\u7b49\u65b9\u9762\u7684\u5e94\u7528\u3002\u7814\u7a76\u4eba\u5458\u8fdb\u4e00\u6b65\u653e\u5bbd\u4e86\u7ea63000\u4e07\u4e2a\u5047\u5b9a\u7ed3\u6784\uff0c\u4ee5\u53d1\u73b0\u66f4\u591a\u65b0\u6750\u6599\u3002<\/p>\n<p><strong>\u539f\u6587\u8be6\u60c5<\/strong>\uff1a<a href=\"https:\/\/www.nature.com\/articles\/s43588-022-00349-3\" target=\"_blank\" rel=\"noopener\">A universal graph deep learning interatomic potential for the periodic table<\/a> (<em>Nature Computational Science, <\/em><strong>2022<\/strong>, <em>2<\/em>, 718-728)<\/p>\n<p>\u672c\u6587\u7531\u5927\u5175\u54e5\u4f9b\u7a3f<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u4e00\u3001\u3010\u5bfc\u8bfb\u3011 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