colabfit/ANI-2x-wB97MV-def2TZVPP
收藏Hugging Face2025-11-18 更新2025-10-25 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/ANI-2x-wB97MV-def2TZVPP
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资源简介：
ANI-2x-wB97MV-def2TZVPP数据集是ANI-2x数据集的一部分，包含了2到63个原子的结构，这些结构含有H、C、N、O、S、F和Cl元素。该数据集在WB97MV理论水平和def2TZVPP基组下进行了DFT计算，以获取能量和Cauchy应力。数据集根据原子数量对构型集进行了划分。
ANI-2x-wB97MV-def2TZVPP is a subset of the ANI-2x dataset, including DFT-calculated energies for structures ranging from 2 to 63 atoms in size containing H, C, N, O, S, F, and Cl. This portion of the ANI-2x dataset was computed at the WB97MV level of theory using the def2TZVPP basis set to obtain energies and Cauchy stresses. Configuration sets are divided by the number of atoms per structure.
提供机构：
colabfit
