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

该数据集包含材料科学领域的数据，主要字段包括材料ID、原子序数、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。数据集仅包含训练集，大小为220552014352字节，包含111771592个样本。下载大小为70745823829字节，数据集总大小为220552014352字节。

This dataset contains features related to materials science, such as material ID, numbers, positions, cell, periodic boundary conditions, number of atoms, composition, energy, forces, and stress. The dataset is split into a training set, containing 111771592 samples. The download size of the dataset is 70745823829 bytes, and the dataset size is 220552014352 bytes.