ANI-1x
收藏DataCite Commons2024-03-28 更新2024-07-13 收录
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https://materials.colabfit.org/id/DS_ko3rpzre7bea_0
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资源简介：
ANI-1x contains DFT calculations for approximately 5 million molecular conformations. From an initial training set, an active learning method was used to iteratively add conformations where insufficient diversity was detected. Additional conformations were sampled from existing databases of molecules, such as GDB-11 and ChEMBL. On each of these configurations, one of molecular dynamics sampling, normal mode sampling, dimer sampling, or torsion sampling was performed.
提供机构：
ColabFit
创建时间：
2024-03-28
