mlearn_Li_train

A comprehensive DFT data set was generated for six elements - Li, Mo, Ni, Cu, Si, and Ge. These elements were chosen to span a variety of chemistries (main group metal, transition metal, and semiconductor), crystal structures (bcc, fcc, and diamond) and bonding types (metallic and covalent). This dataset comprises only the Li configurations针对锂（Li）、钼（Mo）、镍（Ni）、铜（Cu）、硅（Si）及锗（Ge）六种元素，构建了一套完备的密度泛函理论（DFT）数据集。选取上述元素以覆盖多样化的化学类别（主族金属、过渡金属与半导体）、晶体结构（体心立方bcc、面心立方fcc及金刚石型）与键合类型（金属键与共价键）。该数据集仅包含锂的原子构型。