colabfit/LiGePS_SSE_PBE
收藏Hugging Face2025-04-01 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/LiGePS_SSE_PBE
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资源简介：
LiGePS SSE PBE数据集包含了基于Materials Project数据库中晶体结构的约6500个Li10GeP2S12配置。该数据集是两个LiGePS数据集之一，使用的是PBE功能。数据集中包含了原子能量、原子力以及Cauchy应力等属性。
The LiGePS SSE PBE dataset consists of approximately 6,500 configurations of Li10GeP2S12 based on crystal structures from the Materials Project database. This dataset is one of two LiGePS datasets, utilizing the PBE functional. It includes properties such as atomic energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
