colabfit/mlearn_Ge_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_Ge_train
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资源简介：
mlearn Ge train数据集是从一个包含Li, Mo, Ni, Cu, Si, Ge六种元素的DFT数据集中筛选出来的，专门针对Ge元素的分子配置。该数据集包含228个独特的分子配置，共计14072个原子。数据集中包含的物理属性有能量、原子力和Cauchy应力。
The mlearn Ge train dataset is a subset of a larger DFT dataset containing configurations for six elements: Li, Mo, Ni, Cu, Si, and Ge, focusing specifically on the Ge element configurations. It includes 228 unique molecular configurations with a total of 14,072 atoms. The dataset contains properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
