colabfit/OMat24_validation_rattled_relax
收藏Hugging Face2025-04-01 更新2025-04-12 收录
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https://hf-mirror.com/datasets/colabfit/OMat24_validation_rattled_relax
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资源简介：
OMat24验证数据集，是Open Materials 2024大规模开放数据集的一部分，基于密度泛函理论(DFT)计算。该数据集包含训练和验证两个主要部分，每个部分都根据结构生成策略进行了子采样和子数据集的划分。数据集包含91043个独特的分子配置和764266个原子，涵盖了多种元素。数据集中的属性包括能量、原子力和柯西应力。
The rattled-relax validation split of OMat24 (Open Materials 2024), which is a part of a large-scale open dataset of density functional theory (DFT) calculations. This dataset includes two main parts: training and validation, each divided into subsampling and sub-datasets based on the structure generation strategy. It contains 91043 unique molecular configurations and 764266 atoms across various elements. Properties included in the dataset are energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
