colabfit/OMat24_train_rattled_500_subsampled
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_subsampled
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资源简介：
OMat24 train rattled 500 subsampled是OMat24数据集的一个子集，经过了rattled-500-subsampled的处理。它是一个包含基于密度泛函理论(DFT)计算的大规模开放材料数据集。该数据集提供了3975399个独特的分子配置和56846329个原子，包含了Ac至Zr共92种元素。数据集中的属性包括能量、原子力和Cauchy应力。
OMat24 train rattled 500 subsampled is a subset of the OMat24 dataset, processed through the rattled-500-subsampled method. It is a large-scale open materials dataset based on density functional theory (DFT) calculations. The dataset includes 3,975,399 unique molecular configurations and 56,846,329 atoms, covering 92 elements from Ac to Zr. The properties in the dataset include energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
