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\u6df1\u52bf\u7ef4\u683c\uff1a\u5b9a\u4f4d\u4e3a\u201cAI\u9a71\u52a8\u7684\u4e0b\u4e00\u4ee3\u5206\u5b50\u6a21\u62df\u8bbe\u8ba1\u5f15\u64ce\u201d\u3002\u5176\u6838\u5fc3\u4f18\u52bf\u5728\u4e8e\u878d\u5408\u6df1\u5ea6\u5b66\u4e60\u4e0e\u7269\u7406\u6a21\u578b\uff0c\u5f00\u53d1\u4e86\u5982DeePMD\u7b49\u7cfb\u5217\u7b97\u6cd5\uff0c\u5728\u4fdd\u6301\u91cf\u5b50\u529b\u5b66\u7cbe\u5ea6\u7684\u540c\u65f6\uff0c\u5c06\u5206\u5b50\u52a8\u529b\u5b66\u6a21\u62df\u901f\u5ea6\u63d0\u5347\u6570\u4e2a\u6570\u91cf\u7ea7\uff0c\u7279\u522b\u9002\u5408\u5927\u89c4\u6a21\u865a\u62df\u7b5b\u9009\u3002\u9002\u7528\u4e8e\u751f\u7269\u533b\u836f\u9886\u57df\u9700\u8981\u8fdb\u884c\u6d77\u91cf\u6784\u8c61\u641c\u7d22\u548c\u7ed3\u5408\u81ea\u7531\u80fd\u8ba1\u7b97\u7684\u573a\u666f\u3002\n   \u91cf\u79d1\u52a8\u529b\uff1a\u5b9a\u4f4d\u4e3a\u201c\u6781\u81f4\u7b97\u529b\uff0c\u6311\u6218\u6a21\u62df\u5c3a\u5ea6\u6781\u9650\u201d\u3002\u5176\u6838\u5fc3\u4f18\u52bf\u662f\u5efa\u8bbe\u4e86\u4e13\u5c5e\u7684\u4e07\u5361\u7ea7GPU\u9ad8\u6027\u80fd\u8ba1\u7b97\u4e2d\u5fc3\uff0c\u80fd\u591f\u627f\u63a5\u8d85\u5927\u89c4\u6a21\u4f53\u7cfb\uff08\u5982\u9ad8\u5206\u5b50\u590d\u5408\u6750\u6599\u3001\u75c5\u6bd2\u8863\u58f3\uff09\u7684\u957f\u65f6\u95f4\u5c3a\u5ea6\u6a21\u62df\u9879\u76ee\u3002\u9002\u7528\u4e8e\u6709\u660e\u786e\u8d85\u5927\u4f53\u7cfb\u3001\u8d85\u957f\u65f6\u95f4\u6a21\u62df\u9700\u6c42\u7684\u7814\u7a76\u673a\u6784\u6216\u5927\u578b\u4f01\u4e1a\u7814\u53d1\u4e2d\u5fc3\u3002\n   \u4e91\u6784\u79d1\u6280\uff1a\u5b9a\u4f4d\u4e3a\u201c\u8ba9\u5206\u5b50\u6a21\u62df\u50cf\u7528\u6c34\u7528\u7535\u4e00\u6837\u4fbf\u6377\u201d\u3002\u5176\u6838\u5fc3\u4f18\u52bf\u662f\u6253\u9020\u4e86\u5168\u6d41\u7a0b\u53ef\u89c6\u5316\u7684\u4e91\u4e0a\u6a21\u62df\u5e73\u53f0\uff0c\u7528\u6237\u53ef\u901a\u8fc7\u62d6\u62fd\u5f0f\u754c\u9762\u914d\u7f6e\u4efb\u52a1\uff0c\u5e76\u4eab\u53d7\u6309\u9700\u4ed8\u8d39\u7684\u5f39\u6027\u7b97\u529b\u3002\u6781\u5927\u964d\u4f4e\u4e86\u4f7f\u7528\u95e8\u69db\u3002\u9002\u7528\u4e8e\u9884\u7b97\u6709\u9650\u3001\u9879\u76ee\u96f6\u6563\u3001\u5e0c\u671b\u5feb\u901f\u9a8c\u8bc1\u60f3\u6cd5\u7684\u9ad8\u6821\u5b66\u751f\u56e2\u961f\u6216\u521d\u521b\u79d1\u6280\u516c\u53f8\u3002\n   \u77f3\u836f\u5206\u5b50\u6a21\u62df\u4e2d\u5fc3\uff1a\u5b9a\u4f4d\u4e3a\u201c\u6df1\u8015\u672c\u5730\u4ea7\u4e1a\u7684\u5782\u76f4\u9886\u57df\u4e13\u5bb6\u201d\u3002\u4f5c\u4e3a\u77f3\u5bb6\u5e84\u672c\u5730\u4f9d\u6258\u5927\u578b\u836f\u4f01\u5efa\u7acb\u7684\u673a\u6784\uff0c\u5176\u6838\u5fc3\u4f18\u52bf\u662f\u5bf9\u534e\u5317\u5730\u533a\u533b\u836f\u7814\u53d1\u7684\u75db\u70b9\u4e0e\u6d41\u7a0b\u6709\u6df1\u523b\u7406\u89e3\uff0c\u5728\u836f\u7269ADMET\u6027\u8d28\u9884\u6d4b\u3001\u5236\u5242\u5206\u5b50\u76f8\u5bb9\u6027\u6a21\u62df\u7b49\u65b9\u9762\u79ef\u7d2f\u4e86\u5927\u91cf\u7684\u79c1\u6709\u6570\u636e\u4e0e\u7ecf\u9a8c\u6a21\u578b\u3002\u9002\u7528\u4e8e\u672c\u5730\u5236\u836f\u4f01\u4e1a\u9488\u5bf9\u5177\u4f53\u7ba1\u7ebf\u4ea7\u54c1\u7684\u5206\u5b50\u5c42\u9762\u673a\u7406\u7814\u7a76\u4e0e\u4f18\u5316\u3002<\/p>\n\n
\u9009\u578b\u4e0e\u6ce8\u610f\u4e8b\u9879<\/h4>\n\n\n\n\n\n\n\n\n\n
\u8003\u91cf\u7ef4\u5ea6<\/th>\n\u5173\u952e\u8981\u70b9<\/th>\n\u6f5c\u5728\u98ce\u9669<\/th>\n<\/tr>\n<\/thead>\n\n
\u6570\u636e\u8d28\u91cf\u4e0e\u5408\u89c4\u6027<\/td>\n\u6838\u67e5\u670d\u52a1\u5546\u662f\u5426\u5177\u5907CNAS\/CMA\u7b49\u8d44\u8d28\uff1b\u786e\u8ba4\u5176\u4f7f\u7528\u7684\u5546\u4e1a\u8f6f\u4ef6\uff08\u5982VASP, Gaussian\uff09\u662f\u5426\u4e3a\u6b63\u7248\u6388\u6743\uff0c\u907f\u514d\u5b66\u672f\u4fb5\u6743\u98ce\u9669\u3002<\/td>\n\u9009\u62e9\u65e0\u8d44\u8d28\u6216\u4f7f\u7528\u76d7\u7248\u8f6f\u4ef6\u7684\u670d\u52a1\u5546\uff0c\u53ef\u80fd\u5bfc\u81f4\u6570\u636e\u4e0d\u88ab\u5b66\u672f\u671f\u520a\u6216\u9879\u76ee\u8bc4\u5ba1\u8ba4\u53ef\uff0c\u751a\u81f3\u5f15\u53d1\u6cd5\u5f8b\u7ea0\u7eb7\u3002<\/td>\n<\/tr>\n\n
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\u670d\u52a1\u652f\u6301\u4e0e\u6c9f\u901a\u6210\u672c<\/td>\n\u8bc4\u4f30\u670d\u52a1\u5546\u7684\u672c\u5730\u5316\u652f\u6301\u80fd\u529b\u3001\u6280\u672f\u5bf9\u63a5\u4eba\u7684\u4e13\u4e1a\u6c34\u5e73\u4e0e\u54cd\u5e94\u901f\u5ea6\u3002\u826f\u597d\u7684\u6c9f\u901a\u80fd\u786e\u4fdd\u9700\u6c42\u88ab\u51c6\u786e\u7406\u89e3\u3002<\/td>\n\u6c9f\u901a\u4e0d\u7545\u6216\u6280\u672f\u652f\u6301\u6ede\u540e\uff0c\u4f1a\u4f7f\u9879\u76ee\u5728\u9700\u6c42\u5bf9\u9f50\u3001\u7ed3\u679c\u89e3\u8bfb\u7b49\u73af\u8282\u4ea7\u751f\u5927\u91cf\u989d\u5916\u6210\u672c\u3002<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n\n
3. \u6df1\u5ea6\u62c6\u89e3<\/h3>\n\n
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\"\u56fe\u7247\"<\/figure>\n\n\n\n<\/p>\n\n
4. \u4f01\u4e1a\u9009\u578b\u51b3\u7b56\u6307\u5357<\/h3>\n\n
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\u6309\u884c\u4e1a\u573a\u666f<\/h4>\n\n
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