nimashoghi/alexandria-pbe-geo-opt-paths-sampled

该数据集包含与材料科学相关的数据，主要特征包括运行索引、步骤索引、材料ID、原子编号、原子位置、晶胞信息、周期性边界条件、原子数量、组成、能量、力和应力。数据集仅包含一个训练集分割，包含19583960个样本，总大小为36461918291字节，下载大小为8842358761字节。

This dataset contains data related to materials science, with key features including run index, step index, material ID, atomic numbers, atomic positions, cell information, periodic boundary conditions, number of atoms, composition, energy, forces, and stress. The dataset includes only a training split with 19,583,960 samples, totaling 36,461,918,291 bytes in size and 8,842,358,761 bytes in download size.