colabfit/LiSiPS_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/LiSiPS_SSE_PBE
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资源简介：
LiSiPS SSE PBE数据集是基于Materials Project数据库中的晶体结构，包含约9100个Li10SiP2S12的配置。数据集包含9169个独特的分子配置，共有2,101,550个原子，涵盖锂(Li)、磷(P)、硫(S)、硅(Si)四种元素，并提供了能量、原子力和柯西应力等属性。这是两个LiSiPS数据集之一，使用了PBE功能进行计算。
The LiSiPS SSE PBE dataset consists of approximately 9,100 configurations of Li10SiP2S12 based on crystal structures from the Materials Project database. It includes 9,169 unique molecular configurations with a total of 2,101,550 atoms, covering the elements Li, P, S, and Si, and providing properties such as energy, atomic forces, and Cauchy stress. This is one of the two LiSiPS datasets, which uses the PBE functional for computation.
提供机构：
colabfit
