colabfit/OMat24_train_rattled_300
收藏Hugging Face2025-10-17 更新2025-10-18 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/OMat24_train_rattled_300
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资源简介：
OMat24 train rattled 300是一个基于密度泛函理论(DFT)计算的大规模开放数据集，包含训练和验证两个主要部分，每个部分都有基于结构生成策略的子数据集。该数据集共有6319089个独特的分子配置和89791992个原子，涵盖了多种元素，包括Ac、Ag、Al等。数据集提供了能量、原子力和Cauchy应力等属性。
OMat24 train rattled 300 is a large-scale open dataset based on density functional theory (DFT) calculations, containing training and validation splits, each with sub-datasets based on the structure generation strategy. The dataset includes 6319089 unique molecular configurations and 89791992 atoms, covering various elements such as Ac, Ag, Al, and others. It provides properties including energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
