colabfit/MTPu_2023
收藏Hugging Face2025-04-01 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/MTPu_2023
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资源简介：
MTPu 2023是一个通过密度泛函理论模拟生成的综合数据库，包含了广泛的晶体结构、点缺陷、扩展缺陷和混乱结构。数据集的每一列额外存储了详细信息，并以dataset_为前缀。该数据集包含氧和硅两种元素，并提供了能量、原子力和柯西应力等属性。
MTPu 2023 is a comprehensive database generated using density functional theory simulations, encompassing a wide range of crystal structures, point defects, extended defects, and disordered structures. Additional details are stored in dataset columns prepended with dataset_. The dataset includes the elements Oxygen and Silicon, and provides properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
