LeMaterial/LeMat-Bulk-DFT-Hull

LeMat-Bulk MLIP Hull Reference Datasets数据集包含了使用多种机器学习原子间相互作用势（MLIPs）计算得到的接近凸包的材料及其能量数据。数据集分为包含所有材料的子集和接近不同模型凸包阈值内的材料子集，包括DFT、ORB、UMA、MACE-MP和MACE-OMAT等模型。数据以Parquet和NPZ格式存储，包括材料能量、组成矩阵和元数据等信息。

The LeMat-Bulk MLIP Hull Reference Datasets contain materials close to the convex hull computed using various machine learning interatomic potentials (MLIPs). The dataset is split into subsets including all materials and subsets of materials close to the hulls of different models such as DFT, ORB, UMA, MACE-MP, and MACE-OMAT. The data is stored in Parquet and NPZ formats, which include hull energies, composition matrices, and metadata.