colabfit/REANN_CO2_Ni100
收藏Hugging Face2025-04-01 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/REANN_CO2_Ni100
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资源简介：
REANN CO2 Ni100数据集包含大约9850种CO2分子在可移动的Ni(100)表面上的配置，数据集列中提供了额外的详细信息。该数据集包含碳、镍和氧三种元素，并提供了能量、原子力和Cauchy应力等属性信息。
The REANN CO2 Ni100 dataset contains approximately 9,850 configurations of CO2 on a movable Ni(100) surface with additional details provided in the dataset columns. It includes the elements C, Ni, and O, and provides properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
