colabfit/OMat24_train_rattled_1000

OMat24 train rattled 1000是OMat24数据集的训练集部分，包含11388475种独特的分子配置和161511768个原子。这个数据集是基于密度泛函理论(DFT)计算的结果，涵盖了Ac到Zr共92种元素，包含能量、原子力和柯西应力等属性。数据集按照CC-BY-4.0许可发布。The OMat24 train rattled 1000 is the training subset of the OMat24 dataset, containing 11,388,475 unique molecular configurations and 161,511,768 atoms. This dataset is based on density functional theory (DFT) calculations and covers 92 elements from Ac to Zr, including properties such as energy, atomic forces, and Cauchy stress. The dataset is published under the CC-BY-4.0 license.