colabfit/OMol25_validation
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资源简介：
OMol25 validation数据集是从OMol25中选取的验证集，OMol25是一个涵盖生物分子、金属配合物、电解质和社区数据集的最大高质量分子DFT数据集。该数据集是在ω B97M-V/def2-TZVPD理论水平下生成的。数据集包含了2762021个独特的分子配置和283298012个原子，涵盖了多种元素，并包含了能量和原子力等属性。
The OMol25 validation dataset is a validation set selected from OMol25, which is the largest high-quality molecular DFT dataset covering biomolecules, metal complexes, electrolytes, and community datasets. The dataset was generated at the ω B97M-V/def2-TZVPD level of theory. It includes 2,762,021 unique molecular configurations and 283,298,012 atoms, spanning various elements, and includes properties such as energy and atomic forces.
提供机构：
colabfit
