colabfit/NNIP_FeH_PRM_2021
收藏Hugging Face2025-11-18 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/NNIP_FeH_PRM_2021
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资源简介：
NNIP FeH PRM 2021数据集包含了大约20000个α-铁和氢的配置，计算了使用VASP在DFT级别上基于GGA-PBE功能的力和势能。数据集包含20920个独特的分子配置，1870008个原子，涉及的元素有铁和氢，属性包括能量、原子力和柯西应力。
The NNIP FeH PRM 2021 dataset consists of approximately 20,000 configurations of alpha-iron and hydrogen, with properties such as forces and potential energy calculated using VASP at the DFT level with the GGA-PBE functional. It contains 20,920 unique molecular configurations, 1,870,008 atoms, involving the elements of iron (Fe) and hydrogen (H), and includes properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
