colabfit/OMat24_train_rattled_relax

OMat24 train rattled relax是OMat24数据集的一部分，是一个大规模的开源密度泛函理论（DFT）计算数据集。该数据集根据结构生成策略分为不同的子数据集和子采样数据集，主要分为训练集和验证集。它包含了9433298个独特的分子配置和78952123个原子，涵盖了多种元素，并且包含了能量、原子力、Cauchy应力等属性。数据集遵循CC-BY-4.0许可协议。

OMat24 train rattled relax is a part of the OMat24 dataset, which is a large-scale open dataset of density functional theory (DFT) calculations. The dataset is divided into different sub-datasets and subsampled sub-datasets based on the structure generation strategy, mainly consisting of training and validation sets. It includes 9,433,298 unique molecular configurations and 78,952,123 atoms, covering a variety of elements, and includes properties such as energy, atomic forces, and Cauchy stress. The dataset is licensed under CC-BY-4.0.