LeMaterial/LeMat-Traj

LeMat-Traj是一个包含大量材料结构数据的集合，旨在支持材料科学和化学领域的研究。数据集包含了各种材料结构的信息，包括元素组成、化学式、晶格矢量、能量、力等。数据集分为兼容的PBE、PBESol、SCAN、r2SCAN子集以及非兼容子集。兼容子集经过了筛选，以确保从DFT角度的数据兼容性。数据集还提供了轨迹子采样的标准，以排除未收敛的框架。LeMat-Traj is a collection of material structure data aimed at supporting research in the fields of materials science and chemistry. The dataset includes information on various material structures, such as elemental composition, chemical formulas, lattice vectors, energy, forces, etc. The dataset is divided into compatible subsets for PBE, PBESol, SCAN, r2SCAN, and a non-compatible subset. The compatible subsets have been filtered to ensure compatibility from a DFT perspective. The dataset also provides criteria for trajectory subsampling to exclude unconverged frames.