colabfit/Si_PRX_GAP
收藏Hugging Face2025-04-01 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/Si_PRX_GAP
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资源简介：
Si PRX GAP数据集包含了用于描述通用硅原子间势的原始DFT训练数据。数据集中的配置类型是基于直觉和过往经验选择的，以获得涵盖一系列性质的良好覆盖。数据集的列中包含了额外的详细信息，以dataset_为前缀。该数据集共有2472个独特的分子配置，包含171164个原子，仅包含硅元素，并且包含了能量、原子力和柯西应力等属性。
The Si PRX GAP dataset contains the original DFT training data for the general-purpose silicon interatomic potential. The types of configurations included in the dataset are chosen based on intuition and past experience to achieve good coverage over a range of properties. The dataset columns contain additional details prefixed with dataset_. There are a total of 2472 unique molecular configurations, 171164 atoms, only the element Silicon is included, and properties such as energy, atomic forces, and Cauchy stress are included.
提供机构：
colabfit
