{"id":115661,"date":"2026-10-12T22:56:57","date_gmt":"2026-10-12T14:56:57","guid":{"rendered":"https:\/\/www.wsisp.com\/helps\/115661.html"},"modified":"2026-10-12T22:56:57","modified_gmt":"2026-10-12T14:56:57","slug":"python-aiida-defects-%e5%8c%85%e8%af%a6%e8%a7%a3%e4%b8%8e%e5%ae%9e%e6%88%98%e6%a1%88%e4%be%8b","status":"publish","type":"post","link":"https:\/\/www.wsisp.com\/helps\/115661.html","title":{"rendered":"Python aiida-defects \u5305\u8be6\u89e3\u4e0e\u5b9e\u6218\u6848\u4f8b"},"content":{"rendered":"<h3>1. \u5f15\u8a00<\/h3>\n<p>aiida-defects \u662f AiiDA \u751f\u6001\u4e2d\u9762\u5411\u6750\u6599\u7f3a\u9677\u8ba1\u7b97\u7684\u63d2\u4ef6\u5305&#xff0c;\u7528\u4e8e\u5728 AiiDA \u5de5\u4f5c\u6d41\u6846\u67b6\u5185\u6784\u5efa\u3001\u63d0\u4ea4\u548c\u7ba1\u7406\u7b2c\u4e00\u6027\u539f\u7406\u7f3a\u9677\u8ba1\u7b97\u3002\u5b83\u628a\u7f3a\u9677\u8d85\u80de\u6784\u5efa\u3001\u7ed3\u6784\u4f18\u5316\u3001\u5f62\u6210\u80fd\u8ba1\u7b97\u3001\u7535\u8377\u6001\u626b\u63cf\u7b49\u6d41\u7a0b\u5c01\u88c5\u4e3a\u53ef\u590d\u7528\u7684\u5de5\u4f5c\u6d41&#xff0c;\u5e2e\u52a9\u7814\u7a76\u8005\u4ee5\u53ef\u8ffd\u6eaf\u3001\u53ef\u590d\u73b0\u7684\u65b9\u5f0f\u5f00\u5c55\u7f3a\u9677\u7814\u7a76\u3002<\/p>\n<p>\u672c\u6587\u5c06\u4ece\u529f\u80fd\u3001\u5b89\u88c5\u3001\u6838\u5fc3\u8bed\u6cd5\u4e0e\u53c2\u6570\u30019 \u4e2a\u5b9e\u9645\u5e94\u7528\u6848\u4f8b\u4ee5\u53ca\u5e38\u89c1\u9519\u8bef\u4e0e\u6ce8\u610f\u4e8b\u9879\u4e94\u4e2a\u65b9\u9762&#xff0c;\u7cfb\u7edf\u4ecb\u7ecd aiida-defects \u7684\u4f7f\u7528\u65b9\u6cd5\u3002<\/p>\n<h3>2. \u529f\u80fd\u6982\u8ff0<\/h3>\n<p>aiida-defects \u7684\u6838\u5fc3\u529f\u80fd\u56f4\u7ed5\u7f3a\u9677\u8ba1\u7b97\u5168\u6d41\u7a0b\u5c55\u5f00&#xff0c;\u4e3b\u8981\u5305\u62ec\u4ee5\u4e0b\u51e0\u4e2a\u65b9\u9762&#xff1a;<\/p>\n<ul>\n<li>\u7f3a\u9677\u7ed3\u6784\u6784\u5efa&#xff1a;\u652f\u6301\u5728\u5b8c\u7f8e\u8d85\u80de\u4e2d\u521b\u5efa\u7a7a\u4f4d\u3001\u95f4\u9699\u3001\u66ff\u4f4d\u7b49\u5e38\u89c1\u7f3a\u9677&#xff0c;\u5e76\u81ea\u52a8\u5904\u7406\u5468\u671f\u6027\u8fb9\u754c\u6761\u4ef6\u3002<\/li>\n<li>\u5de5\u4f5c\u6d41\u5c01\u88c5&#xff1a;\u63d0\u4f9b\u4ece\u7ed3\u6784\u4f18\u5316\u5230\u80fd\u91cf\u8ba1\u7b97\u7684\u6807\u51c6\u5de5\u4f5c\u6d41&#xff0c;\u652f\u6301\u591a\u79cd\u7535\u8377\u6001\u5e76\u884c\u626b\u63cf\u3002<\/li>\n<li>\u5f62\u6210\u80fd\u8ba1\u7b97&#xff1a;\u5185\u7f6e\u5f62\u6210\u80fd\u516c\u5f0f&#xff0c;\u81ea\u52a8\u5904\u7406\u5316\u5b66\u52bf\u3001\u8d39\u7c73\u80fd\u7ea7\u548c\u7535\u8377\u6001\u4fee\u6b63\u3002<\/li>\n<li>\u6570\u636e\u7ba1\u7406&#xff1a;\u6240\u6709\u8f93\u5165\u8f93\u51fa\u4ee5 AiiDA \u8282\u70b9\u5f62\u5f0f\u5b58\u50a8&#xff0c;\u4fdd\u8bc1\u8ba1\u7b97\u53ef\u8ffd\u6eaf\u3001\u53ef\u590d\u73b0\u3002<\/li>\n<li>\u540e\u5904\u7406\u5206\u6790&#xff1a;\u63d0\u4f9b\u80fd\u7ea7\u56fe\u3001\u5f62\u6210\u80fd\u66f2\u7ebf\u7b49\u53ef\u89c6\u5316\u8f85\u52a9\u5de5\u5177\u3002<\/li>\n<\/ul>\n<h3>3. \u5b89\u88c5\u4e0e\u73af\u5883\u914d\u7f6e<\/h3>\n<h4>3.1 \u73af\u5883\u8981\u6c42<\/h4>\n<p>aiida-defects \u4f9d\u8d56 Python 3.8 \u53ca\u4ee5\u4e0a\u7248\u672c&#xff0c;\u5e76\u9700\u8981\u5df2\u5b89\u88c5\u7684 AiiDA \u6838\u5fc3\u73af\u5883&#xff08;\u5efa\u8bae 2.x \u7248\u672c&#xff09;\u3002\u63a8\u8350\u4f7f\u7528\u865a\u62df\u73af\u5883\u6216 conda \u73af\u5883\u8fdb\u884c\u9694\u79bb\u5b89\u88c5\u3002<\/p>\n<h4>3.2 \u5b89\u88c5\u6b65\u9aa4<\/h4>\n<p>\u63a8\u8350\u901a\u8fc7 pip \u5b89\u88c5&#xff1a;<\/p>\n<p>pip install aiida-defects<\/p>\n<p>\u5982\u679c\u9700\u8981\u4ece\u6e90\u7801\u5b89\u88c5&#xff0c;\u53ef\u4ee5\u514b\u9686\u4ed3\u5e93\u540e\u6267\u884c&#xff1a;<\/p>\n<p>git clone https:\/\/github.com\/aiidateam\/aiida-defects.git<br \/>\ncd aiida-defects<br \/>\npip install -e .<\/p>\n<p>\u5b89\u88c5\u5b8c\u6210\u540e&#xff0c;\u9700\u8981\u521d\u59cb\u5316 AiiDA \u914d\u7f6e\u6587\u4ef6\u5e76\u52a0\u8f7d\u63d2\u4ef6&#xff1a;<\/p>\n<p>verdi setup<br \/>\nverdi plugin list aiida.calculations<\/p>\n<p>\u786e\u8ba4\u5217\u8868\u4e2d\u5305\u542b aiida-defects \u63d0\u4f9b\u7684\u8ba1\u7b97\u63d2\u4ef6\u5373\u8868\u793a\u5b89\u88c5\u6210\u529f\u3002<\/p>\n<h3>4. \u6838\u5fc3\u8bed\u6cd5\u4e0e\u53c2\u6570<\/h3>\n<h4>4.1 \u5de5\u4f5c\u6d41\u5165\u53e3<\/h4>\n<p>aiida-defects \u63d0\u4f9b\u7684\u4e3b\u8981\u5de5\u4f5c\u6d41\u5165\u53e3\u4e3a DefectWorkflow&#xff0c;\u5176\u57fa\u672c\u8c03\u7528\u65b9\u5f0f\u5982\u4e0b&#xff1a;<\/p>\n<p>from aiida.engine import run<br \/>\nfrom aiida_defects.workflows import DefectWorkflow<br \/>\nresult &#061; run(<br \/>\nDefectWorkflow,<br \/>\nstructure&#061;perfect_structure,<br \/>\ndefect_type&#061;&#034;vacancy&#034;,<br \/>\ndefect_site&#061;site_index,<br \/>\ncharge_states&#061;[0, 1, 2],<br \/>\ncode&#061;code_node,<br \/>\n)<\/p>\n<h4>4.2 \u5e38\u7528\u53c2\u6570\u8bf4\u660e<\/h4>\n<table>\n<tr>\u53c2\u6570\u540d\u7c7b\u578b\u8bf4\u660e<\/tr>\n<tbody>\n<tr>\n<td>structure<\/td>\n<td>StructureData<\/td>\n<td>\u5b8c\u7f8e\u8d85\u80de\u7ed3\u6784&#xff0c;\u4f5c\u4e3a\u7f3a\u9677\u6784\u5efa\u7684\u57fa\u5e95<\/td>\n<\/tr>\n<tr>\n<td>defect_type<\/td>\n<td>str<\/td>\n<td>\u7f3a\u9677\u7c7b\u578b&#xff0c;\u652f\u6301 vacancy\u3001interstitial\u3001substitution \u7b49<\/td>\n<\/tr>\n<tr>\n<td>defect_site<\/td>\n<td>int<\/td>\n<td>\u7f3a\u9677\u6240\u5728\u683c\u70b9\u7d22\u5f15&#xff0c;\u4ece 0 \u5f00\u59cb<\/td>\n<\/tr>\n<tr>\n<td>charge_states<\/td>\n<td>list<\/td>\n<td>\u9700\u8981\u8ba1\u7b97\u7684\u7535\u8377\u6001\u5217\u8868&#xff0c;\u5982 [0, 1, -1]<\/td>\n<\/tr>\n<tr>\n<td>code<\/td>\n<td>Code<\/td>\n<td>\u5e95\u5c42\u8ba1\u7b97\u4ee3\u7801\u8282\u70b9&#xff0c;\u5982 Quantum ESPRESSO \u6216 VASP<\/td>\n<\/tr>\n<tr>\n<td>pseudo_family<\/td>\n<td>str<\/td>\n<td>\u8d5d\u52bf\u65cf\u540d\u79f0&#xff0c;\u7528\u4e8e\u81ea\u52a8\u5339\u914d\u8d5d\u52bf<\/td>\n<\/tr>\n<tr>\n<td>kpoints_mesh<\/td>\n<td>list<\/td>\n<td>K \u70b9\u7f51\u683c&#xff0c;\u5982 [4, 4, 4]<\/td>\n<\/tr>\n<tr>\n<td>cutoff_wf<\/td>\n<td>float<\/td>\n<td>\u6ce2\u51fd\u6570\u622a\u65ad\u80fd&#xff0c;\u5355\u4f4d Ry<\/td>\n<\/tr>\n<tr>\n<td>cutoff_rho<\/td>\n<td>float<\/td>\n<td>\u7535\u8377\u5bc6\u5ea6\u622a\u65ad\u80fd&#xff0c;\u5355\u4f4d Ry<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h4>4.3 \u7f3a\u9677\u7ed3\u6784\u6784\u5efa<\/h4>\n<p>\u4e5f\u53ef\u4ee5\u5355\u72ec\u4f7f\u7528\u7f3a\u9677\u6784\u5efa\u6a21\u5757&#xff0c;\u751f\u6210\u7f3a\u9677\u7ed3\u6784\u540e\u518d\u81ea\u884c\u63d0\u4ea4\u8ba1\u7b97&#xff1a;<\/p>\n<p>from aiida_defects.defect import DefectBuilder<br \/>\nbuilder &#061; DefectBuilder(structure&#061;perfect_structure)<br \/>\ndefect_structure &#061; builder.create_vacancy(site_index&#061;3)<br \/>\ndefect_structure.store()<\/p>\n<h3>5. 9 \u4e2a\u5b9e\u9645\u5e94\u7528\u6848\u4f8b<\/h3>\n<h4>5.1 \u6848\u4f8b\u4e00&#xff1a;\u5355\u7a7a\u4f4d\u5f62\u6210\u80fd\u8ba1\u7b97<\/h4>\n<p>\u4ee5\u7845\u6676\u4f53\u4e2d\u7684\u5355\u7a7a\u4f4d\u4e3a\u4f8b&#xff0c;\u8ba1\u7b97\u4e2d\u6027\u6001\u4e0b\u7684\u5f62\u6210\u80fd\u3002\u9996\u5148\u6784\u5efa\u5b8c\u7f8e\u8d85\u80de&#xff0c;\u7136\u540e\u521b\u5efa\u7a7a\u4f4d\u5e76\u63d0\u4ea4\u5de5\u4f5c\u6d41&#xff1a;<\/p>\n<p>from aiida.orm import StructureData, Code<br \/>\nfrom aiida_defects.workflows import DefectWorkflow<br \/>\nfrom aiida.engine import run<br \/>\nsilicon &#061; StructureData(<br \/>\ncell&#061;[[5.43, 0, 0], [0, 5.43, 0], [0, 0, 5.43]]<br \/>\n)<br \/>\n\u6dfb\u52a0\u7845\u539f\u5b50\u5230\u8d85\u80de<br \/>\n&#8230; \u7701\u7565\u539f\u5b50\u6dfb\u52a0\u4ee3\u7801<br \/>\ncode &#061; Code.get_from_string(&#034;pw.x&#064;localhost&#034;)<br \/>\nresult &#061; run(<br \/>\nDefectWorkflow,<br \/>\nstructure&#061;silicon,<br \/>\ndefect_type&#061;&#034;vacancy&#034;,<br \/>\ndefect_site&#061;0,<br \/>\ncharge_states&#061;[0],<br \/>\ncode&#061;code,<br \/>\nkpoints_mesh&#061;[4, 4, 4],<br \/>\n)<\/p>\n<h4>5.2 \u6848\u4f8b\u4e8c&#xff1a;\u591a\u7535\u8377\u6001\u626b\u63cf<\/h4>\n<p>\u5bf9\u540c\u4e00\u7f3a\u9677\u8ba1\u7b97\u591a\u4e2a\u7535\u8377\u6001&#xff0c;\u7528\u4e8e\u7ed8\u5236\u5f62\u6210\u80fd\u66f2\u7ebf\u3002\u53ea\u9700\u5728 charge_states \u53c2\u6570\u4e2d\u4f20\u5165\u591a\u4e2a\u503c&#xff1a;<\/p>\n<p>result &#061; run(<br \/>\n    DefectWorkflow,<br \/>\n    structure&#061;silicon,<br \/>\n    defect_type&#061;&#034;vacancy&#034;,<br \/>\n    defect_site&#061;0,<br \/>\n    charge_states&#061;[-2, -1, 0, 1, 2],<br \/>\n    code&#061;code,<br \/>\n)<\/p>\n<p>\u5de5\u4f5c\u6d41\u4f1a\u81ea\u52a8\u4e3a\u6bcf\u4e2a\u7535\u8377\u6001\u521b\u5efa\u72ec\u7acb\u8ba1\u7b97\u5e76\u6c47\u603b\u7ed3\u679c\u3002<\/p>\n<h4>5.3 \u6848\u4f8b\u4e09&#xff1a;\u95f4\u9699\u539f\u5b50\u7f3a\u9677<\/h4>\n<p>\u5728\u6676\u683c\u95f4\u9699\u4f4d\u7f6e\u63d2\u5165\u539f\u5b50&#xff0c;\u6784\u5efa\u95f4\u9699\u7f3a\u9677&#xff1a;<\/p>\n<p>from aiida_defects.defect import DefectBuilder<br \/>\nbuilder &#061; DefectBuilder(structure&#061;silicon)<br \/>\ninterstitial_structure &#061; builder.create_interstitial(<br \/>\nspecies&#061;&#034;Si&#034;,<br \/>\nposition&#061;[2.71, 2.71, 2.71],<br \/>\n)<br \/>\ninterstitial_structure.store()<\/p>\n<h4>5.4 \u6848\u4f8b\u56db&#xff1a;\u66ff\u4f4d\u7f3a\u9677<\/h4>\n<p>\u5c06\u6676\u683c\u4f4d\u70b9\u4e0a\u7684\u539f\u5b50\u66ff\u6362\u4e3a\u5176\u4ed6\u5143\u7d20&#xff0c;\u4f8b\u5982\u5728 GaAs \u4e2d\u7528 Al \u66ff\u6362 Ga&#xff1a;<\/p>\n<p>substitution_structure &#061; builder.create_substitution(<br \/>\n    site_index&#061;5,<br \/>\n    species&#061;&#034;Al&#034;,<br \/>\n)<\/p>\n<h4>5.5 \u6848\u4f8b\u4e94&#xff1a;\u7f3a\u9677\u6d53\u5ea6\u4e0e\u5316\u5b66\u52bf\u4f9d\u8d56\u5206\u6790<\/h4>\n<p>\u901a\u8fc7\u6539\u53d8\u5316\u5b66\u52bf\u53c2\u6570&#xff0c;\u7814\u7a76\u5f62\u6210\u80fd\u968f\u5316\u5b66\u73af\u5883\u7684\u53d8\u5316&#xff1a;<\/p>\n<p>result &#061; run(<br \/>\n    DefectWorkflow,<br \/>\n    structure&#061;gaas,<br \/>\n    defect_type&#061;&#034;substitution&#034;,<br \/>\n    defect_site&#061;5,<br \/>\n    species&#061;&#034;Al&#034;,<br \/>\n    charge_states&#061;[0],<br \/>\n    chemical_potentials&#061;{&#034;Al&#034;: -3.5, &#034;Ga&#034;: -4.2},<br \/>\n    code&#061;code,<br \/>\n)<\/p>\n<h4>5.6 \u6848\u4f8b\u516d&#xff1a;\u80fd\u7ea7\u56fe\u7ed8\u5236<\/h4>\n<p>\u5229\u7528\u8ba1\u7b97\u7ed3\u679c\u751f\u6210\u7f3a\u9677\u80fd\u7ea7\u56fe&#xff0c;\u8f85\u52a9\u5206\u6790\u8dc3\u8fc1\u80fd\u7ea7&#xff1a;<\/p>\n<p>from aiida_defects.analysis import FormationEnergyPlotter<br \/>\nplotter &#061; FormationEnergyPlotter(result)<br \/>\nplotter.plot_formation_energy(filename&#061;&#034;formation_energy.png&#034;)<\/p>\n<h4>5.7 \u6848\u4f8b\u4e03&#xff1a;\u6279\u91cf\u7f3a\u9677\u7b5b\u9009<\/h4>\n<p>\u5bf9\u591a\u4e2a\u5019\u9009\u7f3a\u9677\u4f4d\u70b9\u6279\u91cf\u63d0\u4ea4\u8ba1\u7b97&#xff0c;\u7b5b\u9009\u4f4e\u5f62\u6210\u80fd\u7f3a\u9677&#xff1a;<\/p>\n<p>for site in range(8):<br \/>\n    result &#061; run(<br \/>\n        DefectWorkflow,<br \/>\n        structure&#061;silicon,<br \/>\n        defect_type&#061;&#034;vacancy&#034;,<br \/>\n        defect_site&#061;site,<br \/>\n        charge_states&#061;[0],<br \/>\n        code&#061;code,<br \/>\n    )<br \/>\n    print(f&#034;Site {site}: {result[&#039;formation_energy&#039;].value} eV&#034;)<\/p>\n<h4>5.8 \u6848\u4f8b\u516b&#xff1a;\u4e0e\u5916\u90e8 DFT \u4ee3\u7801\u96c6\u6210<\/h4>\n<p>aiida-defects \u652f\u6301\u901a\u8fc7 AiiDA \u7684 Code \u8282\u70b9\u5bf9\u63a5\u4e0d\u540c DFT \u4ee3\u7801\u3002\u4ee5 VASP \u4e3a\u4f8b&#xff1a;<\/p>\n<p>vasp_code &#061; Code.get_from_string(&#034;vasp&#064;localhost&#034;)<br \/>\nresult &#061; run(<br \/>\n    DefectWorkflow,<br \/>\n    structure&#061;structure,<br \/>\n    defect_type&#061;&#034;vacancy&#034;,<br \/>\n    defect_site&#061;2,<br \/>\n    charge_states&#061;[0, 1],<br \/>\n    code&#061;vasp_code,<br \/>\n    pseudo_family&#061;&#034;PBE&#034;,<br \/>\n)<\/p>\n<h4>5.9 \u6848\u4f8b\u4e5d&#xff1a;\u7f3a\u9677\u8fc1\u79fb\u8def\u5f84\u521d\u6b65\u5206\u6790<\/h4>\n<p>\u7ed3\u5408 NEB \u65b9\u6cd5&#xff0c;\u5229\u7528 aiida-defects \u6784\u5efa\u521d\u672b\u6001\u7ed3\u6784&#xff0c;\u4e3a\u8fc1\u79fb\u8def\u5f84\u8ba1\u7b97\u505a\u51c6\u5907&#xff1a;<\/p>\n<p>initial &#061; builder.create_vacancy(site_index&#061;0)<br \/>\nfinal &#061; builder.create_vacancy(site_index&#061;1)<br \/>\n# \u5c06\u521d\u672b\u6001\u7ed3\u6784\u5bfc\u51fa&#xff0c;\u4f9b NEB \u5de5\u4f5c\u6d41\u4f7f\u7528<br \/>\ninitial.store()<br \/>\nfinal.store()<\/p>\n<h3>6. \u5e38\u89c1\u9519\u8bef\u4e0e\u4f7f\u7528\u6ce8\u610f\u4e8b\u9879<\/h3>\n<h4>6.1 \u5e38\u89c1\u9519\u8bef<\/h4>\n<table>\n<tr>\u9519\u8bef\u73b0\u8c61\u53ef\u80fd\u539f\u56e0\u89e3\u51b3\u65b9\u6cd5<\/tr>\n<tbody>\n<tr>\n<td>ImportError: No module named aiida_defects<\/td>\n<td>\u63d2\u4ef6\u672a\u5b89\u88c5\u6216\u672a\u6fc0\u6d3b\u865a\u62df\u73af\u5883<\/td>\n<td>\u786e\u8ba4 pip install \u6210\u529f&#xff0c;\u5e76\u68c0\u67e5\u5f53\u524d Python \u73af\u5883<\/td>\n<\/tr>\n<tr>\n<td>Workflow \u63d0\u4ea4\u5931\u8d25&#xff1a;code not found<\/td>\n<td>Code \u8282\u70b9\u672a\u6b63\u786e\u914d\u7f6e<\/td>\n<td>\u4f7f\u7528 verdi code show \u68c0\u67e5\u4ee3\u7801\u8282\u70b9\u540d\u79f0<\/td>\n<\/tr>\n<tr>\n<td>\u7ed3\u6784\u6784\u5efa\u62a5\u9519&#xff1a;site index out of range<\/td>\n<td>\u7f3a\u9677\u4f4d\u70b9\u7d22\u5f15\u8d85\u51fa\u539f\u5b50\u6570\u8303\u56f4<\/td>\n<td>\u68c0\u67e5\u8d85\u80de\u539f\u5b50\u6570\u91cf&#xff0c;\u786e\u8ba4\u7d22\u5f15\u4ece 0 \u5f00\u59cb<\/td>\n<\/tr>\n<tr>\n<td>\u8d5d\u52bf\u5339\u914d\u5931\u8d25<\/td>\n<td>pseudo_family \u540d\u79f0\u9519\u8bef\u6216\u8d5d\u52bf\u672a\u4e0a\u4f20<\/td>\n<td>\u4f7f\u7528 verdi pseudo list \u67e5\u770b\u53ef\u7528\u8d5d\u52bf\u65cf<\/td>\n<\/tr>\n<tr>\n<td>\u7535\u8377\u6001\u8ba1\u7b97\u4e0d\u6536\u655b<\/td>\n<td>\u622a\u65ad\u80fd\u6216 K \u70b9\u8bbe\u7f6e\u4e0d\u8db3<\/td>\n<td>\u9002\u5f53\u63d0\u9ad8 cutoff_wf \u548c kpoints_mesh \u53c2\u6570<\/td>\n<\/tr>\n<\/tbody>\n<\/table>\n<h4>6.2 \u4f7f\u7528\u6ce8\u610f\u4e8b\u9879<\/h4>\n<ul>\n<li>\u8d85\u80de\u5c3a\u5bf8&#xff1a;\u7f3a\u9677\u8ba1\u7b97\u5bf9\u8d85\u80de\u5c3a\u5bf8\u654f\u611f&#xff0c;\u5efa\u8bae\u81f3\u5c11\u4f7f\u7528 2x2x2 \u4ee5\u4e0a\u7684\u8d85\u80de&#xff0c;\u907f\u514d\u7f3a\u9677\u95f4\u5468\u671f\u6027\u76f8\u4e92\u4f5c\u7528\u3002<\/li>\n<li>\u7535\u8377\u6001\u4fee\u6b63&#xff1a;\u5e26\u7535\u7f3a\u9677\u9700\u8981\u5f15\u5165\u80cc\u666f\u7535\u8377\u4fee\u6b63&#xff0c;aiida-defects \u5185\u7f6e\u4e86\u5e38\u7528\u4fee\u6b63\u65b9\u6848&#xff0c;\u4f46\u9700\u6839\u636e\u4f53\u7cfb\u9a8c\u8bc1\u3002<\/li>\n<li>\u5316\u5b66\u52bf\u53d6\u503c&#xff1a;\u5f62\u6210\u80fd\u7ed3\u679c\u5f3a\u70c8\u4f9d\u8d56\u5316\u5b66\u52bf\u8bbe\u5b9a&#xff0c;\u5e94\u7ed3\u5408\u76f8\u56fe\u786e\u5b9a\u5408\u7406\u7684\u5316\u5b66\u52bf\u8303\u56f4\u3002<\/li>\n<li>\u8d5d\u52bf\u4e00\u81f4\u6027&#xff1a;\u5b8c\u7f8e\u8d85\u80de\u548c\u7f3a\u9677\u8d85\u80de\u5e94\u4f7f\u7528\u76f8\u540c\u7684\u8d5d\u52bf\u548c\u622a\u65ad\u80fd&#xff0c;\u4ee5\u4fdd\u8bc1\u80fd\u91cf\u53ef\u6bd4\u6027\u3002<\/li>\n<li>\u6570\u636e\u5907\u4efd&#xff1a;\u5b9a\u671f\u4f7f\u7528 verdi archive create \u5907\u4efd AiiDA \u6570\u636e\u5e93&#xff0c;\u9632\u6b62\u6570\u636e\u4e22\u5931\u3002<\/li>\n<li>\u7248\u672c\u517c\u5bb9&#xff1a;\u5347\u7ea7 AiiDA \u6838\u5fc3\u7248\u672c\u524d&#xff0c;\u786e\u8ba4 aiida-defects \u7684\u517c\u5bb9\u6027\u58f0\u660e&#xff0c;\u907f\u514d\u63a5\u53e3\u53d8\u66f4\u5bfc\u81f4\u5de5\u4f5c\u6d41\u5931\u6548\u3002<\/li>\n<\/ul>\n<h3>7. \u603b\u7ed3<\/h3>\n<p>aiida-defects \u5c06\u7f3a\u9677\u8ba1\u7b97\u7684\u91cd\u590d\u6027\u6d41\u7a0b\u6807\u51c6\u5316&#xff0c;\u663e\u8457\u964d\u4f4e\u4e86\u7f3a\u9677\u7814\u7a76\u7684\u6570\u636e\u7ba1\u7406\u8d1f\u62c5\u3002\u901a\u8fc7\u672c\u6587\u4ecb\u7ecd\u7684\u529f\u80fd\u3001\u5b89\u88c5\u65b9\u6cd5\u3001\u6838\u5fc3\u8bed\u6cd5\u548c 9 \u4e2a\u6848\u4f8b&#xff0c;\u8bfb\u8005\u53ef\u4ee5\u5feb\u901f\u4e0a\u624b\u5e76\u5e94\u7528\u4e8e\u5b9e\u9645\u7814\u7a76\u3002\u5efa\u8bae\u4ece\u7b80\u5355\u7a7a\u4f4d\u8ba1\u7b97\u5f00\u59cb&#xff0c;\u9010\u6b65\u6269\u5c55\u5230\u591a\u7535\u8377\u6001\u626b\u63cf\u548c\u590d\u6742\u7f3a\u9677\u7c7b\u578b&#xff0c;\u5e76\u7ed3\u5408 AiiDA \u7684\u53ef\u8ffd\u6eaf\u7279\u6027\u6c89\u6dc0\u53ef\u590d\u7528\u7684\u8ba1\u7b97\u6d41\u7a0b\u3002<\/p>\n<p>\u00a0<\/p>\n<p>\u300a\u52a8\u624b\u5b66PyTorch\u5efa\u6a21\u4e0e\u5e94\u7528:\u4ece\u6df1\u5ea6\u5b66\u4e60\u5230\u5927\u6a21\u578b\u300b\u662f\u4e00\u672c\u4ece\u96f6\u57fa\u7840\u4e0a\u624b\u6df1\u5ea6\u5b66\u4e60\u548c\u5927\u6a21\u578b\u7684PyTorch\u5b9e\u6218\u6307\u5357\u3002\u5168\u4e66\u517111\u7ae0&#xff0c;\u524d6\u7ae0\u6db5\u76d6\u6df1\u5ea6\u5b66\u4e60\u57fa\u7840&#xff0c;\u5305\u62ec\u5f20\u91cf\u8fd0\u7b97\u3001\u795e\u7ecf\u7f51\u7edc\u539f\u7406\u3001\u6570\u636e\u9884\u5904\u7406\u53ca\u5377\u79ef\u795e\u7ecf\u7f51\u7edc\u7b49&#xff1b;\u540e5\u7ae0\u8fdb\u9636\u63a2\u8ba8\u56fe\u50cf\u3001\u6587\u672c\u3001\u97f3\u9891\u5efa\u6a21\u6280\u672f&#xff0c;\u5e76\u7ed3\u5408Transformer\u67b6\u6784\u89e3\u6790\u5927\u8bed\u8a00\u6a21\u578b\u7684\u5f00\u53d1\u5b9e\u8df5\u3002\u4e66\u4e2d\u901a\u8fc7\u623f\u4ef7\u9884\u6d4b\u3001\u56fe\u50cf\u5206\u7c7b\u7b49\u6848\u4f8b\u8bb2\u89e3\u6a21\u578b\u6784\u5efa\u65b9\u6cd5&#xff0c;\u6bcf\u7ae0\u9644\u6709\u52a8\u624b\u7ec3\u4e60\u9898&#xff0c;\u5e2e\u52a9\u8bfb\u8005\u5de9\u56fa\u5b9e\u6218\u80fd\u529b\u3002\u5185\u5bb9\u517c\u987e\u6570\u5b66\u539f\u7406\u4e0e\u5de5\u7a0b\u5b9e\u73b0&#xff0c;\u9002\u914dPyTorch\u6846\u67b6\u6700\u65b0\u6280\u672f\u53d1\u5c55\u8d8b\u52bf\u3002<\/p>\n<p style=\"text-align:center\"><img decoding=\"async\" src=\"https:\/\/www.wsisp.com\/helps\/wp-content\/uploads\/2026\/10\/20261012145656-6accf53894db9.jpg\" \/><\/p>\n<p>\u00a0<\/p>\n","protected":false},"excerpt":{"rendered":"<p>1. \u5f15\u8a00aiida-defects \u662f AiiDA \u751f\u6001\u4e2d\u9762\u5411\u6750\u6599\u7f3a\u9677\u8ba1\u7b97\u7684\u63d2\u4ef6\u5305&#xff0c;\u7528\u4e8e\u5728 AiiDA \u5de5\u4f5c\u6d41\u6846\u67b6\u5185\u6784\u5efa\u3001\u63d0\u4ea4\u548c\u7ba1\u7406\u7b2c\u4e00\u6027\u539f\u7406\u7f3a\u9677\u8ba1\u7b97\u3002\u5b83\u628a\u7f3a\u9677\u8d85\u80de\u6784\u5efa\u3001\u7ed3\u6784\u4f18\u5316\u3001\u5f62\u6210\u80fd\u8ba1\u7b97\u3001\u7535\u8377\u6001\u626b\u63cf\u7b49\u6d41\u7a0b\u5c01\u88c5\u4e3a\u53ef\u590d\u7528\u7684\u5de5\u4f5c\u6d41&#xff0c;\u5e2e\u52a9\u7814\u7a76\u8005\u4ee5\u53ef\u8ffd\u6eaf\u3001\u53ef\u590d\u73b0\u7684\u65b9\u5f0f\u5f00\u5c55\u7f3a\u9677\u7814\u7a76\u3002\u672c\u6587\u5c06\u4ece\u529f\u80fd\u3001\u5b89\u88c5\u3001\u6838\u5fc3\u8bed\u6cd5\u4e0e\u53c2\u6570\u30019 \u4e2a\u5b9e\u9645\u5e94\u7528\u6848\u4f8b\u4ee5\u53ca\u5e38\u89c1\u9519\u8bef\u4e0e\u6ce8\u610f\u4e8b\u9879\u4e94\u4e2a\u65b9\u9762&#xff0c;\u7cfb\u7edf\u4ecb\u7ecd aiida-defects \u7684\u4f7f\u7528\u65b9\u6cd5\u30022. \u529f\u80fd\u6982\u8ff0aiida<\/p>\n","protected":false},"author":2,"featured_media":115660,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":{"footnotes":""},"categories":[1],"tags":[81,50,323,190,176],"topic":[],"class_list":["post-115661","post","type-post","status-publish","format-standard","has-post-thumbnail","hentry","category-server","tag-python","tag-50","tag-323","tag-190","tag-176"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v20.3 - https:\/\/yoast.com\/wordpress\/plugins\/seo\/ -->\n<title>Python aiida-defects \u5305\u8be6\u89e3\u4e0e\u5b9e\u6218\u6848\u4f8b - \u7f51\u7855\u4e92\u8054\u5e2e\u52a9\u4e2d\u5fc3<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/www.wsisp.com\/helps\/115661.html\" \/>\n<meta property=\"og:locale\" content=\"zh_CN\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Python aiida-defects \u5305\u8be6\u89e3\u4e0e\u5b9e\u6218\u6848\u4f8b - \u7f51\u7855\u4e92\u8054\u5e2e\u52a9\u4e2d\u5fc3\" \/>\n<meta property=\"og:description\" content=\"1. \u5f15\u8a00aiida-defects \u662f AiiDA \u751f\u6001\u4e2d\u9762\u5411\u6750\u6599\u7f3a\u9677\u8ba1\u7b97\u7684\u63d2\u4ef6\u5305&#xff0c;\u7528\u4e8e\u5728 AiiDA 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