Materials Project Dataset

The Materials Project dataset contains theoretical crystal structure information using Density-Functional Theory based convex hull construction in composition, energy space that predicts compositions and corresponding lowest energy of formation atomic configurations that form the vertices of the convex hull.

材料项目（Materials Project）数据集包含基于密度泛函理论（Density-Functional Theory）的理论晶体结构信息，通过在组分-能量空间中开展凸包构建，可预测构成凸包顶点的组分及其对应的最低形成能原子构型。