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

该数据集包含材料科学领域的数据，主要涉及材料的结构和物理性质。数据集中的每个样本包含材料ID、原子编号、原子位置、晶胞参数、周期性边界条件、原子数量、组成、能量、力和应力等信息。数据集分为训练集，包含114,870,735个样本，总大小为224,844,235,657字节，下载大小为72,678,479,000字节。

This dataset contains data in the field of materials science, primarily involving the structure and physical properties of materials. Each sample in the dataset includes material ID, atomic numbers, atomic positions, cell parameters, periodic boundary conditions, number of atoms, composition, energy, forces, and stress. The dataset is divided into a training set, containing 114,870,735 samples, with a total size of 224,844,235,657 bytes and a download size of 72,678,479,000 bytes.