colabfit/mlearn_Ni_test
收藏Hugging Face2025-04-01 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/mlearn_Ni_test
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资源简介：
mlearn Ni test数据集是一个专门针对镍（Ni）元素的DFT数据集，包含31个独特的分子配置和3158个原子。该数据集提供了能量、原子力和Cauchy应力等属性。它旨在为机器学习在分子动力学模拟中的应用提供综合数据。
The mlearn Ni test dataset is a DFT dataset specifically for the nickel (Ni) element, containing 31 unique molecular configurations and 3158 atoms. This dataset provides properties such as energy, atomic forces, and Cauchy stress. It is intended to provide comprehensive data for the application of machine learning in molecular dynamics simulations.
提供机构：
colabfit
