colabfit/OMat24_validation_rattled_500

OMat24验证震动500数据集，是OMat24大规模开放数据集的一部分，用于密度泛函理论（DFT）计算验证。数据集包含训练集和验证集，每个集都细分为基于结构生成策略的子数据集和子采样数据集。该数据集包含68830个独特的分子配置和985338个原子，涵盖了多种元素，并且包括了能量、原子力和柯西应力等属性。

The OMat24 validation rattled 500 dataset, a part of the large-scale open OMat24 dataset for density functional theory (DFT) calculations validation. The dataset includes both training and validation sets, each further divided into sub-datasets and subsampled sub-datasets based on the structure generation strategy. This dataset contains 68830 unique molecular configurations and 985338 atoms, covering a variety of elements, and includes properties such as energy, atomic forces, and Cauchy stress.