colabfit/ANI-2x-B973c-def2mTZVP
收藏Hugging Face2025-11-18 更新2025-10-25 收录
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https://hf-mirror.com/datasets/colabfit/ANI-2x-B973c-def2mTZVP
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资源简介：
ANI-2x-B973c-def2mTZVP数据集是ANI-2x数据集的一部分，包含2到63个原子的结构中H、C、N、O、S、F和Cl元素的DFT计算能量。该数据集在ORCA软件中采用B973c理论水平和def2m-TZVP基组进行计算。配置集按结构中的原子数进行划分。在元数据中记录了力校正和偶极矩。
ANI-2x-B973c-def2mTZVP is a portion of the ANI-2x dataset, which includes DFT-calculated energies for structures from 2 to 63 atoms in size containing H, C, N, O, S, F, and Cl. This portion of ANI-2x was calculated in ORCA at the B973c level of theory using the def2m-TZVP basis set. Configuration sets are divided by number of atoms per structure. Force corrections and dipoles are recorded in the metadata.
提供机构：
colabfit
