LeMaterial/LeMat-BulkUnique

LeMat-BulkUnique数据集是一个包含多种材料计算数据的集合，主要来源于Materials Project、Alexandria和OQMD等数据库。数据集提供了多个子集，包括使用PBE、PBESol和SCAN功能计算的唯一材料数据。数据集中包含了丰富的特征字段，如元素、化学式、晶格向量、能量、磁矩等，并详细描述了每个字段的数据类型和含义。此外，README还提供了数据集的下载和使用方法，以及数据集的兼容性、去重方法和未来更新计划。

The LeMat-BulkUnique dataset is a collection of materials data calculated using different functionals (PBE, PBESol, SCAN) and includes various properties such as elements, chemical formulas, lattice vectors, energy, and more. The dataset is designed to support research in materials science, with a focus on ensuring compatibility and uniqueness of the materials. The dataset uses a materials fingerprint to identify and remove duplicates and provides methods for ensuring compatibility. Additionally, the README mentions future updates and plans for the dataset, as well as information on how to cite and license the dataset.