colabfit/OMat24_train_rattled_500
收藏Hugging Face2025-10-17 更新2025-10-25 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/OMat24_train_rattled_500
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资源简介：
OMat24 train rattled 500是OMat24数据集的训练部分，经过抖动处理，包含了基于密度泛函理论（DFT）的大量计算结果。数据集包括6922153个独特的分子配置和98860300个原子，涵盖了多种元素。数据集提供了能量、原子力和Cauchy应力等属性信息。
The OMat24 train rattled 500 is the training subset of the OMat24 dataset, which has been processed through rattling. It contains a large number of density functional theory (DFT) calculations. The dataset includes 6,922,153 unique molecular configurations and 98,860,300 atoms, covering a variety of elements. It provides property information such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
