colabfit/SAIT_semiconductors_ACS_2023_HfO_train

SAIT semiconductors ACS 2023 HfO训练数据集，包含用于机器学习力场（MLFF）开发的HfO配置。该数据集包含了在不同条件下进行的DFT模拟的结果，这些条件包括不同的初始结构、化学计量数、温度、应变和缺陷。数据集中的每个配置都包含额外的详细信息，存储在以dataset_为前缀的列中。数据集共有27960个独特的分子配置，包含2684160个原子，元素包括铪（Hf）和氧（O）。数据集包含的属性有能量、原子力和柯西应力。

Training configurations from the SAIT_semiconductors_ACS_2023_HfO dataset. This dataset contains HfO configurations for the development of machine learning force fields (MLFFs). It comprises DFT simulations under various conditions including different initial structures, stoichiometry, temperature, strain, and defects. Each configuration in the dataset includes additional details stored in columns prepended with dataset_. The dataset consists of 27,960 unique molecular configurations, containing 2,684,160 atoms, with elements Hf and O. Properties included are energy, atomic forces, and Cauchy stress.