LeMaterial/LeMat-Bulk-MLIP-Hull

LeMat-Bulk MLIP Hull参考数据集包含使用各种机器学习原子间势能（MLIPs）计算得出的接近凸包的材料。数据集分为包含所有材料及其 hull 能量的 all 类别，以及基于不同能量模型（如DFT、ORB、UMA、MACE-MP、MACE-OMAT）的阈值过滤后的材料类别。文件结构包括存储所有材料 hull 能量的 parquet 文件，以及过滤后的材料组成矩阵和元数据文件。

The LeMat-Bulk MLIP Hull Reference Datasets include materials close to the convex hull computed using various ML interatomic potentials (MLIPs). The dataset is split into an all category containing all materials with hull energies, and other categories filtered by thresholds based on different energy models such as DFT, ORB, UMA, MACE-MP, and MACE-OMAT. The file structure consists of parquet files for hull energies, composition matrices, and metadata files for the filtered materials.