colabfit/OMol25_train_4M
收藏Hugging Face2025-10-17 更新2025-10-25 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/OMol25_train_4M
下载链接
链接失效反馈官方服务：
资源简介：
OMol25 train 4M数据集是从OMol25中选取的约400万个分子结构的训练子集，它是在ω B97M-V/def2-TZVPD理论水平下生成的，包含了生物分子、金属配合物、电解质等多种类型的高质量分子DFT数据。数据集覆盖了Ag到Zr的多种元素，并提供了每个分子的能量和原子力等属性信息。
The OMol25 train 4M dataset is a training subset of approximately 4 million molecular structures selected from OMol25, generated at the ω B97M-V/def2-TZVPD level of theory. It includes high-quality molecular DFT data for biomolecules, metal complexes, electrolytes, and more. The dataset spans various elements from Ag to Zr and provides properties such as energy and atomic forces for each molecule.
提供机构：
colabfit
