{"id":246421,"date":"2023-02-07T06:00:01","date_gmt":"2023-02-06T22:00:01","guid":{"rendered":"http:\/\/www.cailiaoniu.com\/?p=246421"},"modified":"2023-02-07T11:05:55","modified_gmt":"2023-02-07T03:05:55","slug":"nature-energy%ef%bc%9a%e6%99%b6%e4%bd%93%e5%9b%be%e6%b3%a8%e6%84%8f%e5%8a%9b%e7%bd%91%e7%bb%9c%e7%94%a8%e4%ba%8e%e9%a2%84%e6%b5%8b%e7%a8%b3%e5%ae%9a%e6%9d%90%e6%96%99","status":"publish","type":"post","link":"http:\/\/www.cailiaoniu.com\/?p=246421","title":{"rendered":"Sci.Adv.\uff1a\u6676\u4f53\u56fe\u6ce8\u610f\u529b\u7f51\u7edc\u7528\u4e8e\u9884\u6d4b\u7a33\u5b9a\u6750\u6599"},"content":{"rendered":"<p><strong>\u4e00\u3001\u5bfc\u8bfb<\/strong><\/p>\n<p>\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u5728\u6750\u6599\u79d1\u5b66\u548c\u56fa\u6001\u7269\u7406\u4e2d\u53d1\u6325\u4e86\u8d8a\u6765\u8d8a\u5927\u7684\u4f5c\u7528\u3002\u4e0e\u5bc6\u5ea6\u6cdb\u51fd\u7406\u8bba(DFT)\u7b49\u4f20\u7edf\u65b9\u6cd5\u76f8\u6bd4\uff0c\u673a\u5668\u5b66\u4e60\u65b9\u6cd5\u6240\u9700\u7684\u8ba1\u7b97\u65f6\u95f4\u8981\u5c11\u51e0\u4e2a\u6570\u91cf\u7ea7\uff0c\u9884\u6d4b\u6750\u6599\u6027\u8d28\u7684\u7cbe\u786e\u6027\u53ef\u4ee5\u4ee5\u4e0e\u4ece\u5934\u8ba1\u7b97\u6cd5\u76f8\u5ab2\u7f8e\u3002\u5728\u8fc7\u53bb\u7684\u51e0\u5e74\u91cc\uff0c\u4eba\u4eec\u5f00\u53d1\u4e86\u5404\u79cd\u673a\u5668\u6765\u9884\u6d4b\u5e26\u9699\uff0c\u786c\u5ea6\uff0c\u78c1\u8f6c\u53d8\u6e29\u5ea6\u7b49\u5404\u79cd\u7269\u7406\u6027\u8d28\u3002\u5176\u4e2d\u4e00\u4e2a\u6027\u8d28\u662f\u51b3\u5b9a\u7ed9\u5b9a\u7269\u8d28\u7a33\u5b9a\u6027\u7684\u80fd\u91cf\u3002\u56e0\u6b64\uff0c\u9884\u6d4b\u80fd\u91cf\u503c\u5bf9\u4e8e\u5bfb\u627e\u65b0\u7684\u7a33\u5b9a\u5316\u5408\u7269\u8fd9\u4e00\u4efb\u52a1\u81f3\u5173\u91cd\u8981\u3002<\/p>\n<p>\u5bfb\u627e\u65b0\u6750\u6599\u7684\u73b0\u4ee3\u7406\u8bba\u65b9\u6cd5\u5305\u62ec\u626b\u63cf\u6676\u4f53\u7ed3\u6784\u7684\u6574\u4e2a\u7ec4\u6210\u7a7a\u95f4\uff0c\u7528DFT\u4f18\u5316\u6bcf\u4e2a\u6676\u4f53\uff0c\u7136\u540e\u5c06DFT\u80fd\u91cf\u4e0e\u6240\u6709\u53ef\u80fd\u7684\u5206\u89e3\u901a\u9053\u8fdb\u884c\u6bd4\u8f83\u3002\u4e8c\u5143\u7ec4\u5408\u7a7a\u95f4\u5f88\u5bb9\u6613\u7528DFT\u8fdb\u884c\u9884\u6d4b\uff0c\u4e14\u6280\u672f\u5df2\u7ecf\u6210\u719f\u3002\u7136\u800c\uff0c\u6709\u5927\u7ea610<sup>5<\/sup>\u79cd\u4e09\u5143\u7ec4\u5408\uff0c\u9700\u8981\u5927\u91cf\u7684\u5316\u5b66\u8ba1\u7b97\u3002\u56db\u5143\u751a\u81f3\u66f4\u9ad8\u7684\u7ec4\u5408\u7528DFT\u96be\u4ee5\u89e3\u51b3\uff0c\u4f46\u662f\u673a\u5668\u5b66\u4e60\u5374\u6709\u5e0c\u671b\u89e3\u51b3\u76f8\u5173\u95ee\u9898\u3002\u9ad8\u901a\u91cf\u641c\u7d22\u7684\u4e3b\u8981\u548c\u6700\u6709\u6548\u7684\u65b9\u6cd5\u662f\u8ba1\u7b97\u5355\u4e2a\u539f\u578b\u7684\u6240\u6709\u70ed\u529b\u5b66\u7a33\u5b9a\u6027\u51f8\u5305\u7684\u8ddd\u79bb\uff0c\u8fd9\u4e00\u6b65\u53ef\u4ee5\u901a\u8fc7\u8bad\u7ec3\u7279\u5b9a\u7684\u673a\u5668\u5b66\u4e60\u6a21\u578b\u5927\u5927\u52a0\u5feb\uff0c\u53ea\u9700\u8981\u4e3a\u6bcf\u4e2a\u539f\u578b\u63d0\u4f9b\u5355\u72ec\u7684\u8bad\u7ec3\u6570\u636e\u3002\u53e6\u4e00\u79cd\u9009\u62e9\u662f\u5f00\u53d1\u57fa\u4e8e\u7ec4\u5408\u7684\u6a21\u578b\uff0c\u8fd9\u79cd\u6a21\u578b\u4e0e\u539f\u578b\u65e0\u5173\uff0c\u53ef\u4ee5\u786e\u5b9a\u6f5c\u5728\u7684\u7a33\u5b9a\u6210\u5206\u3002\u7136\u800c\uff0c\u5b83\u4eec\u65e0\u6cd5\u63d0\u4f9b\u4efb\u4f55\u5173\u4e8e\u6750\u6599\u6676\u4f53\u7ed3\u6784\u7684\u4fe1\u606f\u3002<\/p>\n<p>\u6b64\u5916\uff0c\u8fd8\u6709\u5927\u91cf\u7684\u4fe1\u606f\u4f20\u9012\u7f51\u7edc(MPNs)\uff0c\u5b83\u4eec\u57fa\u4e8e\u539f\u5b50\u4f4d\u7f6e\u548c\u7ec4\u6210\u6765\u9884\u6d4b\u7ed3\u6784\u7ec4\u6210\u548c\u7edd\u5bf9\u80fd\u91cf\u3002\u8fd9\u4e9b\u7f51\u7edc\u901a\u5e38\u53ef\u4ee5\u8fbe\u5230\u5f88\u9ad8\u7684\u7cbe\u5ea6\uff0c\u4f46\u4e0d\u5e78\u7684\u662f\uff0c\u5b83\u4eec\u9700\u8981\u5148\u9a8c\u7684\u6676\u4f53\u7ed3\u6784\u77e5\u8bc6(\u5305\u62ec\u6676\u683c\u5411\u91cf\u548c\u539f\u5b50\u4f4d\u7f6e)\uff0c\u800c\u8fd9\u4e9b\u77e5\u8bc6\u5728\u641c\u7d22\u65b0\u6750\u6599\u65f6\u901a\u5e38\u662f\u4e0d\u53ef\u7528\u7684\u3002<\/p>\n<p><strong>\u4e8c\u3001\u6210\u679c\u63a0\u5f71<\/strong><\/p>\n<p>\u5fb7\u56fd\u8036\u62ff\u5f17\u91cc\u5fb7\u91cc\u5e0c-\u5e2d\u52d2\u5927\u5b66\u548c\u6b27\u6d32\u7406\u8bba\u5149\u8c31\u7814\u7a76\u6240Silvana Botti\u6559\u6388\u56e2\u961f\u5f00\u53d1\u4e86\u4e00\u4e2a\u8d85\u8d8a\u4e0a\u8ff0\u6240\u6709\u65b9\u6cd5\u7684\u7528\u4e8e\u9884\u6d4b\u7a33\u5b9a\u6750\u6599\u7684\u6a21\u578b\uff0c\u8be5\u6a21\u578b\u57fa\u4e8e\u7ec4\u5408\u7269\u548c\u901a\u7528\u7ed3\u6784\u539f\u578b\u6765\u9884\u6d4b\u5230\u51f8\u5305\u7684\u8ddd\u79bb\uff0c\u800c\u4e0d\u9700\u8981\u7cbe\u786e\u7684\u6676\u4f53\u7ed3\u6784\u77e5\u8bc6\u3002<\/p>\n<p>\u5168\u6587\u4ece\u5f00\u53d1\u7684\u6a21\u578b\u548c\u79ef\u7d2f\u7684\u6570\u636e\u96c6\u5f00\u59cb\u63cf\u8ff0\uff0c\u901a\u8fc7\u8be6\u7ec6\u7814\u7a76\u9499\u949b\u77ff\u7684\u7b2c\u56db\u7cfb\u65cf\u6765\u5c55\u793a\u6a21\u578b\u7684\u5f3a\u5ea6\uff0c\u5f97\u5230\u7ed3\u679c\uff0c\u5e76\u5728\u6750\u6599\u548c\u65b9\u6cd5\u4e2d\u8ba8\u8bba\u4e86\u5de5\u4f5c\u7684\u7ec6\u8282\u3002<\/p>\n<p>\u76f8\u5173\u7814\u7a76\u5de5\u4f5c\u4ee5\u201c<strong>Crystal graph attention networks for the prediction of stable materials<\/strong><\/p>\n<p>\u201d\u4e3a\u9898\u53d1\u8868\u5728\u56fd\u9645\u9876\u7ea7\u671f\u520a<em>Sci.Adv.<\/em>\u4e0a\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-246422\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/1-29.png\" alt=\"\" width=\"1200\" height=\"460\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/1-29.png 1200w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/1-29-300x115.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/1-29-768x294.png 768w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/1-29-1024x393.png 1024w\" sizes=\"(max-width: 1200px) 100vw, 1200px\" \/><\/p>\n<p><strong>\u4e09\u3001\u6838\u5fc3\u521b\u65b0<\/strong><\/p>\n<p>\u7528\u4e8e\u7814\u7a76\u6676\u4f53\u7ed3\u6784\u7684\u56fe\u795e\u7ecf\u7f51\u7edc\u901a\u5e38\u4f7f\u7528\u539f\u5b50\u4f4d\u7f6e\u548c\u539f\u5b50\u79cd\u7c7b\u4f5c\u4e3a\u8f93\u5165\u3002\u4f46\u7531\u4e8e\u5728\u9884\u6d4b\u65b0\u6750\u6599\u65f6\u8fd9\u4e9b\u4fe1\u606f\u662f\u4e0d\u53ef\u7528\uff08\u56e0\u4e3a\u7cbe\u786e\u7684\u51e0\u4f55\u4fe1\u606f\u662f\u672a\u77e5\u7684\uff09\u3002\u4f5c\u8005\u901a\u8fc7\u7528\u56fe\u8ddd\u79bb\u7684\u5d4c\u5165\u4ee3\u66ff\u7cbe\u786e\u7684\u952e\u8ddd\u79bb\u6765\u89c4\u907f\u8fd9\u4e2a\u95ee\u9898\uff0c\u4f7f\u5f97\u6587\u7ae0\u4e2d\u7684\u7f51\u7edc\u53ef\u4ee5\u76f4\u63a5\u5e94\u7528\u4e8e\u57fa\u4e8e\u6210\u5206\u548c\u6676\u4f53\u7ed3\u6784\u539f\u578b\u7684\u9ad8\u901a\u91cf\u7814\u7a76\uff0c\u800c\u65e0\u9700\u4f7f\u7528\u677e\u5f1b\u7ed3\u6784\u4f5c\u4e3a\u8f93\u5165\u3002\u4f5c\u8005\u79ef\u7d2f\u4e86\u4e00\u4e2a\u8d85\u8fc7200\u4e07\u5bc6\u5ea6\u6cdb\u51fd\u8ba1\u7b97\u7684\u6676\u4f53\u6570\u636e\u96c6\uff0c\u5177\u6709\u4e00\u81f4\u7684\u8ba1\u7b97\u53c2\u6570\uff0c\u5e76\u4e14\u5c06\u5f97\u5230\u7684\u6a21\u578b\u5e94\u7528\u4e8e1500\u4e07\u4e2a\u6210\u5206\u4e3aABCD<sub>2<\/sub>\u7684\u56db\u65b9\u9499\u949b\u77ff\u7684\u9ad8\u901a\u91cf\u641c\u7d22\u3002\u7ed3\u679c\u786e\u5b9a\u4e86\u6570\u5343\u79cd\u6f5c\u5728\u7684\u7a33\u5b9a\u5316\u5408\u7269\uff0c\u5e76\u8bc1\u660e\u7528\u8fc1\u79fb\u5b66\u4e60\u6539\u8fdb\u540e\u53ef\u4ee5\u5c06\u6240\u9700\u7684\u8bad\u7ec3\u6570\u636e\u51cf\u5c1150%\u3002<\/p>\n<p><strong>\u56db\u3001\u6570\u636e\u6982\u89c8<\/strong><\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-246423\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/2-29.png\" alt=\"\" width=\"817\" height=\"487\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/2-29.png 817w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/2-29-300x179.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/2-29-768x458.png 768w\" sizes=\"(max-width: 817px) 100vw, 817px\" \/><\/p>\n<p><strong>\u56fe<\/strong><strong>1 <\/strong><strong>\u6676\u4f53\u7ed3\u6784\u8f6c\u5316\u4e3a\u56fe\u5f62\u3002<\/strong>\u00a9 2023 AAAS<\/p>\n<p>\u6676\u4f53\u7ed3\u6784\u662f\u6df7\u5408\u9499\u949b\u77ff\uff0c\u8003\u8651\u4e94\u4e2a\u6700\u8fd1\u7684\u90bb\u5c45\u3002\u5176\u4e2d\u84dd\u8272\u8fb9\u4ee3\u8868\u7b2c\u4e00\u90bb\u5c45\uff0c\u9ed1\u8272\u8fb9\u4ee3\u8868\u7b2c\u4e8c\u90bb\u5c45\uff0c\u7eff\u8272\u8fb9\u4ee3\u8868\u7b2c\u4e09\u90bb\u5c45\u3002\u5728\u6d88\u606f\u4f20\u9012\u6b65\u9aa4\u4e2d\uff0c\u6bcf\u4e2a\u5355\u72ec\u7684\u8fb9\u548c\u9876\u70b9\u5d4c\u5165\u90fd\u57fa\u4e8e\u5176\u90bb\u57df\u8fdb\u884c\u66f4\u65b0\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-246424\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/3-28.png\" alt=\"\" width=\"1287\" height=\"587\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/3-28.png 1287w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/3-28-300x137.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/3-28-768x350.png 768w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/3-28-1024x467.png 1024w\" sizes=\"(max-width: 1287px) 100vw, 1287px\" \/><\/p>\n<p><strong>\u56fe<\/strong><strong>2 <\/strong><strong>\u63cf\u8ff0\u521b\u5efa\u6570\u636e\u96c6\u7684\u5de5\u4f5c\u6d41\u548c\u4ea7\u751f\u7684\u80fd\u91cf\u5206\u5e03\u7684\u6a21\u5f0f\u3002<\/strong>\u00a9 2023 AAAS<\/p>\n<p>AFLOW\u8ba1\u7b97270\u4e07\u6b21\uff0c\u6750\u6599\u9879\u76ee\u8ba1\u7b9714\u4e07\u6b21\uff0c\u7ec4\u5167\u79ef\u7d2f\u8ba1\u7b97130\u4e07\u6b21\uff0c\u6700\u7ec8\u5f97\u5230209\u4e07\u4e2a\u6570\u636e\u70b9(\u5176\u4e2dAFLOW\u8ba1\u7b9796\u4e07\u6b21\uff0c\u6750\u6599\u9879\u76ee\u8ba1\u7b970.10\u4e07\u6b21\uff0c\u7ec4\u5185\u6570\u636e\u8ba1\u7b97102\u4e07\u6b21)\u3002\u53f3\u8fb9\u663e\u793a\u4e86\u6700\u7ec8\u6570\u636e\u96c6\u7684\u51f8\u5305\u7684\u8ddd\u79bb\u7684\u76f4\u65b9\u56fe\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-246425\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/4-27.png\" alt=\"\" width=\"646\" height=\"481\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/4-27.png 646w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/4-27-300x223.png 300w\" sizes=\"(max-width: 646px) 100vw, 646px\" \/><\/p>\n<p><strong>\u56fe<\/strong><strong>3 <\/strong><strong>\u5230\u51f8\u5305\u7684\u8ddd\u79bb\u5206\u5e03\u3002<\/strong>\u00a9 2023 AAAS<\/p>\n<p>\u6a59\u8272\u8868\u793a\u5927\u90e8\u5206\u7a33\u5b9a\u6216\u63a5\u8fd1\u7a33\u5b9a\u7684\u5316\u5408\u7269\uff0c\u8fd9\u4e9b\u5316\u5408\u7269\u662f\u7531\u5316\u5b66\u6027\u8d28\u76f8\u4f3c\u7684\u5143\u7d20\u53d6\u4ee3\u800c\u6210\u7684\u7a33\u5b9a\u7ed3\u6784\u3002\u5177\u6709\u6240\u6709\u6210\u5206\u7684\u9ad8\u901a\u91cf\u7814\u7a76\u663e\u793a\u4e3a\u84dd\u8272\/\u7ea2\u8272\u3002\u673a\u5668\u5b66\u4e60(ML)\u5f15\u5bfc\u7684\u9ad8\u901a\u91cf\u7814\u7a76\u663e\u793a\u7eff\u8272\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-246426\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/5-22.png\" alt=\"\" width=\"702\" height=\"542\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/5-22.png 702w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/5-22-300x232.png 300w\" sizes=\"(max-width: 702px) 100vw, 702px\" \/><\/p>\n<p><strong>\u56fe<\/strong><strong>4<\/strong> <strong>\u6b63\u786e\u9884\u6d4b\u591a\u6001\u6027\u4e4b\u95f4\u76f8\u5bf9\u7a33\u5b9a\u6027\u7684\u767e\u5206\u6bd4\u4e0e\u6bd4\u8f83\u591a\u6001\u6027\u4e4b\u95f4\u80fd\u91cf\u7684\u6700\u5c0f\u5dee\u5f02\u3002<\/strong>\u00a9 2023 AAAS<\/p>\n<p>\u4e3b\u56fe\u663e\u793a\u4e86\u6b63\u786e\u9884\u6d4b\u7684\u591a\u6001\u6027\u4e4b\u95f4\u7684\u76f8\u5bf9\u7a33\u5b9a\u6027\u7684\u767e\u5206\u6bd4\uff0c\u4f5c\u4e3a\u6bd4\u8f83\u591a\u6001\u6027\u4e4b\u95f4\u80fd\u91cf\u7684\u6700\u5c0f\u5dee\u5f02\u7684\u51fd\u6570\u3002\u63d2\u56fe:\u663e\u793a\u4e86\u5177\u6709\u4e00\u5b9a\u6570\u91cf\u7684\u591a\u6676\u578b\u7684\u5316\u5b66\u6210\u5206\u7684\u5206\u5e03\u3002\u8be5\u6570\u636e\u5305\u62ec\u5728\u6d4b\u8bd5\u96c6\u4e2d\u81f3\u5c11\u51fa\u73b0\u4e24\u6b21\u7684\u6240\u6709\u7ec4\u5408\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-246427\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/6-11.png\" alt=\"\" width=\"782\" height=\"575\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/6-11.png 782w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/6-11-300x221.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/6-11-768x565.png 768w\" sizes=\"(max-width: 782px) 100vw, 782px\" \/><\/p>\n<p><strong>\u56fe<\/strong><strong>5<\/strong> <strong>\u6d4b\u8bd5<\/strong><strong>MAE<\/strong><strong>\u4e0e\u8bad\u7ec3\u96c6\u4e2d\u7cfb\u7edf\u6570\u91cf\u7684\u5173\u7cfb\u3002<\/strong>\u00a9 2023 AAAS<\/p>\n<p>\u663e\u793a\u4e86\u6df7\u5408\u9499\u949b\u77ff\u6d4b\u8bd5\u96c6\u7684MAE\uff0c\u4f9d\u8d56\u4e8e\u6676\u4f53\u56fe\u6ce8\u610f\u7f51\u7edc\u548c3D ElemNet\u6a21\u578b\u7684\u6df7\u5408\u9499\u949b\u77ff\u6570\u91cf\u3002<\/p>\n<p><img loading=\"lazy\" decoding=\"async\" class=\"alignnone size-full wp-image-246428\" src=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/7-6.png\" alt=\"\" width=\"1142\" height=\"410\" srcset=\"http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/7-6.png 1142w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/7-6-300x108.png 300w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/7-6-768x276.png 768w, http:\/\/www.cailiaoniu.com\/wp-content\/uploads\/2023\/01\/7-6-1024x368.png 1024w\" sizes=\"(max-width: 1142px) 100vw, 1142px\" \/><\/p>\n<p><strong>\u56fe<\/strong><strong>6 <\/strong><strong>\u5305\u542b\u6bcf\u4e2a\u5143\u7d20\u7ed3\u6784\u7684<\/strong><strong>MAE<\/strong><strong>\u3002<\/strong>\u00a9 2023 AAAS<\/p>\n<p>\u5728\u5305\u542b\u6bcf\u79cd\u5316\u5b66\u5143\u7d20\u7684\u6d4b\u8bd5\u96c6\u4e2d\u6df7\u5408\u9499\u949b\u77ff\u7684MAE\u3002<\/p>\n<p>&nbsp;<\/p>\n<p><strong>\u4e94\u3001\u6210\u679c\u542f\u793a<\/strong><\/p>\n<p>\u4f5c\u8005\u5f00\u53d1\u4e86\u4e00\u4e2a\u65b0\u7684\u673a\u5668\u5b66\u4e60\u6a21\u578b\uff0c\u4ee5\u7ec4\u6210\u548c\u7ed3\u6784\u539f\u578b\u4e3a\u57fa\u7840\u9884\u6d4b\u6750\u6599\u7684\u80fd\u91cf\u3002\u4e0e\u4ee5\u524d\u7684\u65b9\u6cd5\u76f8\u6bd4\uff0c\u8be5\u6a21\u578b\u8f93\u5165\u7279\u5f81\u4e0d\u9700\u8981\u7cbe\u786e\u7684\u51e0\u4f55\u77e5\u8bc6\uff0c\u56e0\u6b64\u53ef\u4ee5\u7528\u4e8e\u57fa\u4e8eDFT\u7684\u9ad8\u901a\u91cf\u65b9\u6cd5\uff0c\u52a0\u901f\u65b0\u6750\u6599\u7684\u53d1\u73b0\u3002\u6211\u4eec\u7684\u673a\u5668\u4f9d\u8d56\u4e8e\u6676\u4f53\u56fe\u6ce8\u610f\u529b\u795e\u7ecf\u7f51\u7edc\uff0c\u5728\u6d88\u606f\u4f20\u9012\u6b65\u9aa4\u4e2d\uff0c\u6bcf\u4e2a\u72ec\u7acb\u7684\u8fb9\u548c\u9876\u70b9\u5d4c\u5165\u90fd\u57fa\u4e8e\u5176\u90bb\u57df\u8fdb\u884c\u66f4\u65b0\u3002\u4e3a\u4e86\u8bad\u7ec3\u8fd9\u53f0\u673a\u5668\uff0c\u4f5c\u8005\u7f16\u8bd1\u5e76\u7ba1\u7406\u4e86\u4e00\u4e2a\u8d85\u8fc7200\u4e07\u5bc6\u5ea6\u6cdb\u51fd\u8ba1\u7b97\u7684\u5927\u578b\u6570\u636e\u96c6\u3002\u8fd9\u4e9b\u6570\u636e\u5305\u62ec\u6765\u81ea\u5728\u7ebf\u6570\u636e\u5e93\u7684\u6570\u636e\u70b9\u548c\u81ea\u5df1\u7684\u8ba1\u7b97\u3002\u5c3d\u7ba1\u8fd9\u4e2a\u6570\u636e\u96c6\u7684\u89c4\u6a21\u5f88\u5927\uff0c\u4f46\u7531\u4e8e\u8bb8\u591a\u8ba1\u7b97\u90fd\u662f\u9488\u5bf9\u76f8\u5bf9\u8f83\u5c11\u7684\u4e0d\u540c\u6676\u4f53\u539f\u578b\uff0c\u56e0\u6b64\u8fd9\u4e2a\u6570\u636e\u96c6\u7565\u6709\u504f\u5411\u3002<\/p>\n<p>\u4e3a\u4e86\u907f\u514d\u8fd9\u4e2a\u95ee\u9898\uff0c\u4f5c\u8005\u8fd8\u63d0\u51fa\u4e86\u4e00\u79cd\u8fc1\u79fb\u5b66\u4e60\u65b9\u6cd5\uff0c\u901a\u7528\u76ee\u6807\u6a21\u578b\u88ab\u91cd\u65b0\u8bad\u7ec3\u4e3a\u7279\u5b9a\u7684\u6676\u4f53\u7ed3\u6784\u3002\u901a\u8fc7\u5bf9\u7b2c\u56db\u7cfb\u9499\u949b\u77ff\u8fdb\u884c\u5b9e\u9a8c\uff0c\u8868\u660e\u8fc1\u79fb\u5b66\u4e60\u53ef\u4ee5\u5c06\u6a21\u578b\u7684\u8bad\u7ec3\u901f\u5ea6\u63d0\u9ad8\u4e24\u500d\u3002\u901a\u8fc7\u4ece\u8bad\u7ec3\u4e2d\u5ffd\u7565\u542b\u9492\u5316\u5408\u7269\uff0c\u4f5c\u8005\u8fd8\u8868\u660e\u8be5\u7f51\u7edc\u53ef\u4ee5\u53ef\u9760\u5730\u5916\u63a8\u5230\u5468\u671f\u8868\u7684\u672a\u77e5\u533a\u57df\u3002<\/p>\n<p>\u6700\u540e\uff0c\u7528\u8be5\u8bad\u7ec3\u6a21\u578b\u6765\u9884\u6d4b\u7a33\u5b9a\u7684\u7b2c\u56db\u7cfb\u9499\u949b\u77ff\uff0c\u7136\u540e\u7528DFT\u9a8c\u8bc1\u4e86\u9884\u6d4b\u3002\u4e8b\u5b9e\u8bc1\u660e\uff0c\u6709\u8d85\u8fc72\u4e07\u79cd\u6750\u6599\u6709\u5f88\u597d\u7684\u673a\u4f1a\u88ab\u5b9e\u9a8c\u5408\u6210\u3002\u8fd9\u4e9b\u5927\u591a\u662f\u5012\u7f6e\u7684\u9499\u949b\u77ff\uff0c\u5728\u516b\u9762\u4f53\u7684\u4e2d\u5fc3\u6709\u6c22\u3001\u78b3\u6216\u6c2e\uff0c\u5728\u516b\u9762\u4f53\u7684\u9876\u70b9\u6709\u4e24\u79cd\u91d1\u5c5e\u5408\u91d1\u5316\u3002\u7efc\u4e0a\u6240\u8ff0\uff0c\u8fd9\u79cd\u6a21\u578b\u7ed3\u5408\u8fc1\u79fb\u5b66\u4e60\u6280\u672f\u5c06\u4f7f\u4eba\u4eec\u5728\u5bfb\u627e\u65b0\u7684\u7a33\u5b9a\u6676\u4f53\u5316\u5408\u7269\u65b9\u5411\u63a2\u7d22\u66f4\u5e7f\u9614\u7684\u5316\u5b66\u7a7a\u95f4\u3002<\/p>\n<p>&nbsp;<\/p>\n<p>\u539f\u6587\u94fe\u63a5\uff1ahttps:\/\/www.science.org\/doi\/10.1126\/sciadv.abi7948<\/p>\n<p>\u672c\u6587\u7531\u96fe\u8d77\u4f9b\u7a3f\u3002<\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u4e00\u3001\u5bfc\u8bfb 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