DFT的matlab源代码-CURATED-COFs:从实验数据库(CURATED)COF中自动跟踪,进行清洁,统一和完善的处理

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DFT的matlab源代码 精心制作的COF 从文献中的实验数据库(CURATED)COF中自动跟踪,进行干净,统一和完善的自动跟踪。 该存储库包含来自文献搜索的原始结构,以及git跟踪的更正。 可在上获得具有DDEC费用的DFT优化框架。 cof-frameworks.csv包含cof-frameworks.csv列表 cof-discarded.csv包含因重复检测,未观察到的AA / AB堆叠变体,未观察到的n倍互穿或文档中报告的其他原因而被丢弃的cof-discarded.csv的列表。 cof-papers.csv包含用于在数据库中的COF的参考文件的列表:例如, p0701是COF的基准07010N3 , 07011N3 , 07012N3和07013N3 cifs/包含cof-frameworks.csv和cof-discarded.csv列出的cof-frameworks.csv所有晶体学信息文件(CIF)。 该数据库建立在名为的工作之上。 结构标签 引用为 原始版本: D.Ongari,AV Yakutovich,L.Talirz和B.Smit,建立一个一致且可重现的

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