colabfit/mlearn_Ni_train
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_train
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资源简介：
mlearn Ni train数据集是一个全面的DFT数据集，专注于镍（Ni）元素。它包含263个独特的分子配置和27420个原子，用于机器学习训练interatomic potential。数据集包括能量、原子力和Cauchy应力等属性，并遵循BSD-3-Clause许可。
The mlearn Ni train dataset is a comprehensive DFT dataset focused on the nickel (Ni) element. It contains 263 unique molecular configurations and 27,420 atoms for machine learning interatomic potential training. The dataset includes properties such as energy, atomic forces, and Cauchy stress, and is licensed under the BSD-3-Clause.
提供机构：
colabfit
