colabfit/LiGePS_SSE_PBEsol
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_PBEsol
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资源简介：
LiGePS SSE PBEsol数据集包含基于Materials Project数据库中晶体结构的Li10GeP2S12的约2800个配置。这个数据集是由Jianxing Huang, Linfeng Zhang, Han Wang, Jinbao Zhao, Jun Cheng, Weinan E创建的，并且遵循LGPL-3.0许可证。数据集包括504350个原子，涉及的元素有Ge、Li、P、S，并且包含了能量、原子力和柯西应力等属性。
The LiGePS SSE PBEsol dataset consists of approximately 2,800 configurations of Li10GeP2S12 based on crystal structures from the Materials Project database. It was created by Jianxing Huang, Linfeng Zhang, Han Wang, Jinbao Zhao, Jun Cheng, Weinan E, and is licensed under LGPL-3.0. The dataset includes 504,350 atoms, involving elements Ge, Li, P, S, and includes properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
