colabfit/OMat24_train_rattled_300_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_300_subsampled
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资源简介：
OMat24 train rattled 300抖动抽样训练子集是一个基于密度泛函理论（DFT）计算的大规模开放数据集OMat24的子集，包含了约3463993种独特的分子构型和49674369个原子。数据集涵盖了丰富的元素种类，并且包含能量、原子力和柯西应力等属性。该数据集适用于材料科学相关研究。
The OMat24 train rattled 300 subsampled dataset is a subset of the large-scale open dataset OMat24 based on density functional theory (DFT) calculations, including approximately 3,463,993 unique molecular configurations and 49,674,369 atoms. The dataset covers a wide range of elements and includes properties such as energy, atomic forces, and Cauchy stress. It is suitable for research in the field of materials science.
提供机构：
colabfit
