{"id":170093,"date":"2019-03-23T06:30:42","date_gmt":"2019-03-22T22:30:42","guid":{"rendered":"\/\/m.iemloyee.com\/?p=170093"},"modified":"2019-03-22T17:48:19","modified_gmt":"2019-03-22T09:48:19","slug":"%e3%80%90%e9%80%9a%e8%ae%af%e4%bd%9c%e8%80%85%e4%b8%ba%e5%9b%bd%e5%a4%96%e6%9c%aa%e6%a0%a1%e7%a8%bf%e3%80%91angew-chem-%ef%bc%9a%e9%9d%9e%e6%99%b6%e7%a1%85%e5%8f%8a%e6%b6%b2%e6%80%81%e7%a1%85","status":"publish","type":"post","link":"\/\/m.iemloyee.com\/?p=170093","title":{"rendered":"Angew. Chem.\uff1a\u975e\u6676\u7845\u53ca\u6db2\u6001\u7845\u7684\u5b9a\u91cf\u5316\u5b66\u7ed3\u6784\u548c\u673a\u5668\u5b66\u4e60\u83b7\u53d6\u7684\u539f\u5b50\u80fd\u91cf"},"content":{"rendered":"
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\u3010\u6210\u679c\u7b80\u4ecb\u3011<\/p>\n
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\u8fd1\u65e5\uff0c\u82f1\u56fd\u5251\u6865\u5927\u5b66<\/strong>\u7684Volker L. Deringer<\/strong>\u535a\u58eb<\/strong>\u5728Angewandte Chemie<\/strong>\u4e0a\u53d1\u8868\u4e86\u9898\u4e3a\u201cQuantifying Chemical Structure and Machine-Learned Atomic Energies in Amorphous and Liquid Silicon<\/strong>\u201d\u7684\u6587\u7ae0\u3002\u6587\u7ae0\u63cf\u8ff0\u4e86\u4e00\u4e2a\u666e\u9002\u7684\u3001\u57fa\u4e8e\u673a\u5668\u5b66\u4e60\u7684\u5c40\u57df\u7ed3\u6784\u548c\u5c40\u57df\u80fd\u91cf\u5b9a\u91cf\u5316\u65b9\u6cd5\uff0c\u975e\u6676\u7845\u6a21\u578b\u4e2d\u7684\u6240\u6709\u5355\u4e2a\u539f\u5b50\u90fd\u9002\u7528\u3002\u4f5c\u8005\u9996\u5148\u5f15\u5165\u7ed3\u6784\u5750\u6807\u5c06\u77ed\u7a0b\u5e8f\u548c\u4e2d\u7a0b\u5e8f\u73af\u5883\u7edf\u4e00\u5316\uff0c\u4e4b\u540e\u628a\u7ed3\u6784\u4fe1\u606f\u548c\u4e8c\u7ef4\u5206\u5e03\u56fe\u4e2d\u7684\u80fd\u91cf\u7a33\u5b9a\u6027\u5750\u6807\u76f8\u7ed3\u5408\u3002\u6b64\u524d\u7684\u7814\u7a76\u4e2d\uff0c\u673a\u5668\u5b66\u4e60\u9884\u6d4b\u7684\u539f\u5b50\u80fd\u91cf\u88ab\u7528\u4f5c\u7406\u89e3\u5206\u5b50\u548c\u6676\u4f53\u7ed3\u6784\u7684\u7a33\u5b9a\u6027\u548c\u5316\u5b66\u672c\u8d28\u3001\u52a0\u901f\u7ed3\u6784\u4f18\u5316\uff0c\u6709\u5173\u975e\u6676\u6001\u548c\u6db2\u6001\u7269\u8d28\u7684\u539f\u5b50\u7ea7\u7a33\u5b9a\u6027\u53ca\u6027\u8d28\u7684\u76f8\u5173\u4fe1\u606f\u66f4\u52a0\u7f3a\u4e4f\uff0c\u56e0\u6b64\u4f5c\u8005\u5c06\u8fd9\u4e00\u5206\u6790\u65b9\u6cd5\u8fc1\u79fb\u8fc7\u6765\u3002<\/p>\n \u3010\u56fe\u6587\u5bfc\u8bfb\u3011<\/p>\n \u56fe1\uff1a\u4f7f\u7528\u7194\u878d\u5feb\u6dec\u6a21\u62df\u5e76\u57fa\u4e8e\u673a\u5668\u5b66\u4e60\u5f97\u5230\u91cf\u5b50\u529b\u5b66\u7cbe\u5ea6\u7684\u52bf\u51fd\u6570\u5f97\u5230\u7684\u9010\u6b65\u6709\u5e8f\u5316\u7684\u975e\u6676\u7845\u7f51\u7edc\u3002<\/p>\n (b)\u968f\u4f53\u7cfb\u4e2d\u7684\u77ed\u7a0b\u5e8f\u9010\u6e10\u589e\u52a0\uff0c\u4f7f\u7528\u65e2\u5b9a\u5e8f\u53c2\u91cf\u5b9a\u91cf\u5316\uff0c\u5904\u4e8e\u7406\u60f3\u56db\u9762\u4f53\u73af\u5883\u65f6\u5e8f\u53c2\u91cf\u503c\u4e3a1\uff1b<\/p>\n (c)\u968f\u4e2d\u7a0b\u5e8f\u7684\u589e\u52a0\uff0c\u8ba1\u7b97\u4f53\u7cfb\u4e2d\u7684\u516d\u5143\u73af\u6570\u53ef\u5bf9\u7ed3\u6784\u8fdb\u884c\u8bc4\u4ef7\uff1b<\/p>\n (d)\u4f7f\u7528SOAP\u5206\u6790\u5bf9\u4e24\u79cd\u957f\u5ea6\u5c3a\u5ea6\u8fdb\u884c\u7edf\u4e00\u5316\u63cf\u8ff0\u3002<\/p>\n \u56fe2\uff1a\u673a\u5668\u5b66\u4e60\u83b7\u5f97\u7684\u975e\u6676\u7845\u539f\u5b50\u80fd\u91cf\u3002<\/p>\n (b)\u7ecf1014<\/sup>K\/s\u5feb\u6dec\u6240\u5f97\u7ed3\u6784\u7684\u539f\u5b50\u80fd\u91cf\u76f4\u65b9\u56fe\uff1b<\/p>\n (c)\u7ecf1011<\/sup>K\/s\u5feb\u6dec\u6240\u5f97\u66f4\u6709\u5e8f\u7ed3\u6784\u7684\u539f\u5b50\u80fd\u91cf\u76f4\u65b9\u56fe\uff1b<\/p>\n (d)\u4e8c\u7ef4\u56fe\u50cf\u8868\u793a\u7ed3\u6784\u5e8f\u548c\u5355\u4e2a\u539f\u5b50\u7684\u9ad8\u65af\u8fd1\u4f3c\u52bf\u5c40\u57df\u80fd\u7684\u5173\u8054\uff1b<\/p>\n (e,f) \u7ecf1011<\/sup>K\/s\u5feb\u6dec\u9501\u7684\u7ed3\u6784\u7684\u5c40\u57df\u7535\u5b50\u6001\u5bc6\u5ea6\uff0c\u53ef\u4ee5\u770b\u51fa\u4e09\u952e\u548c\u4e94\u952e\u7684\u914d\u4f4d\u7f3a\u9677\u6709\u7740\u4e0d\u540c\u7684\u7535\u5b50\u201c\u6307\u7eb9\u201d\u3002<\/p>\n \u56fe3\uff1a\u6db2\u6001\u7845\u53ca\u5176\u5feb\u51b7\u8fc7\u7a0b\u4e2d\u6f14\u53d8\u4e3a\u975e\u6676\u6001\u6784\u578b\u7684\u201c\u673a\u5668\u5b66\u4e60\u5316\u201d\u539f\u5b50\u80fd\u91cf\u3002<\/p>\n \u3010\u5c0f\u7ed3\u3011<\/p>\n \u6587\u7ae0\u5448\u73b0\u4e86\u57fa\u4e8e\u673a\u5668\u5b66\u4e60\u6280\u672f\u5982\u4f55\u4ece\u5b9a\u91cf\u5316\u5b66\u7684\u89c6\u89d2\u7ed9\u51fa\u975e\u6676\u7845\u539f\u5b50\u5c3a\u5ea6\u7684\u7ed3\u6784\u4fe1\u606f\u3002\u4f5c\u8005\u901a\u8fc7\u5c40\u57df\u7a33\u5b9a\u6027\u7684\u5b9a\u91cf\u63cf\u8ff0\uff0c\u5c06\u6700\u8fd1\u90bb\u7ed3\u6784\u548c\u6b21\u8fd1\u90bb\u7ed3\u6784\u4fe1\u606f\u76f8\u7ed3\u6784\u3002\u4f5c\u8005\u7528\u8fd9\u4e00\u65b9\u6cd5\u5bf9\u4e0d\u540c\u6709\u5e8f\u5ea6\u7684\u975e\u6676\u7845\u7cfb\u7efc\u8fdb\u884c\u5206\u6790\uff0c\u901a\u8fc7\u4e0d\u540c\u7684\u80fd\u91cf\u7a33\u5b9a\u6027\u533a\u57df\u5c06\u975e\u6676\u7845\u7684\u914d\u4f4d\u7f3a\u9677\u8054\u7cfb\u8d77\u6765\uff0c\u8fd9\u4e00\u65b9\u6cd5\u4e5f\u53ef\u4ee5\u5e94\u7528\u4e8e\u5c40\u57df\u80fd\u5728\u53d1\u751f\u73bb\u7483\u5316\u65f6\u51fa\u73b0\u660e\u663e\u8f6c\u53d8\u7684\u6db2\u6001\u7845\u3002\u8be5\u65b9\u6cd5\u76f4\u63a5\u660e\u4e86\u4e14\u5e94\u7528\u6210\u672c\u8f83\u4f4e\uff0c\u56e0\u6b64\u5bf9\u4e8e\u53d1\u5c55\u5bf9\u6db2\u6001\u548c\u975e\u6676\u6001\u7269\u8d28\u7684\u5b9a\u91cf\u5316\u7406\u89e3\u6709\u7740\u66f4\u4e3a\u666e\u904d\u7684\u610f\u4e49\u3002<\/p>\n(a)\u51b7\u5374\u901f\u7387\u7684\u5c3a\u5ea6\u548c\u76f8\u5e94\u6240\u9700\u7684\u6a21\u62df\u65f6\u95f4\uff1b<\/p>\n
(a)\u6837\u54c1\u7684\u5c40\u90e8\u7ed3\u6784\u793a\u610f\u56fe\uff0c\u7ea2\u8272\u4ee3\u8868\u5177\u6709\u60ac\u6302\u952e\u7f3a\u9677\u7684\u9ad8\u80fd\u539f\u5b50\uff0c\u767d\u8272\u4ee3\u8868\u53d1\u751f\u5f62\u53d8\u7684\u56db\u9762\u4f53\u73af\u5883\u7684\u539f\u5b50\uff0c\u80fd\u91cf\u5c45\u4e2d\uff0c\u84dd\u8272\u4ee3\u8868\u5904\u4e8e\u66f4\u89c4\u6574\u3001\u4f4e\u5f62\u53d8\u5ea6\u7684\u56db\u9762\u4f53\u73af\u5883\u7684\u539f\u5b50\uff0c\u80fd\u91cf\u6700\u4f4e\uff1b<\/p>\n
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