colabfit/OMat24_validation_rattled_300_subsampled
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_300_subsampled
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资源简介：
OMat24 validation rattled 300子样本验证集是OMat24数据集的一部分，OMat24是一个包含大量基于密度泛函理论(DFT)计算结果的开放数据集。该数据集经过子采样，包含34244个独特的分子配置和490880个原子。数据集涵盖了丰富的元素种类，并包含了能量、原子力和柯西应力等属性。这个子样本验证集是为了验证材料的各种特性而设计的。
The OMat24 validation rattled 300 subsampled dataset is a part of the OMat24 dataset, which is a large-scale open dataset of density functional theory (DFT) calculations. This dataset has been subsampled and contains 34,244 unique molecular configurations and 490,880 atoms. It includes a wide range of elements and properties such as energy, atomic forces, and Cauchy stress. This subsampled validation set is designed to validate various properties of materials.
提供机构：
colabfit
