colabfit/mlearn_Li_train

mlearn Li train数据集是一个专注于锂元素的综合DFT（密度泛函理论）数据集。该数据集是从包含Li、Mo、Ni、Cu、Si和Ge六个元素的大型数据集中提取出来的，这些元素代表了不同的化学性质、晶体结构和键合类型。本数据集仅包含锂元素的配置，并且包含了额外的详细信息，这些信息以dataset_为前缀存储在数据集的列中。数据集包含了241个独特的分子配置和11576个原子，性质包括能量、原子力和柯西应力。

The mlearn Li train dataset is a comprehensive DFT (Density Functional Theory) dataset focusing on the element Lithium. It is extracted from a larger dataset that includes six elements: Li, Mo, Ni, Cu, Si, and Ge, which represent a variety of chemistries, crystal structures, and bonding types. This dataset contains only configurations of the lithium element and includes additional details stored in columns prefixed with dataset_. The dataset comprises 241 unique molecular configurations and 11,576 atoms, with properties including energy, atomic forces, and Cauchy stress.