colabfit/OMat24_train_aimd_from_PBE_1000_npt

OMat24是一个基于PBE 1000 npt的aimd训练数据集，是Open Materials 2024大规模开放数据集的一部分，包含了密度泛函理论(DFT)计算的结果。该数据集分为训练集和验证集，每个集合都基于结构生成策略进一步划分为子数据集。数据集包含了21269486种独特的分子配置和179930890个原子，涵盖了Ac至Zr的多种元素，并包含了能量、原子力、柯西应力等属性。

The aimd-from-PBE-1000-npt training split of OMat24 (Open Materials 2024). OMat24 is a large-scale open dataset of density functional theory (DFT) calculations. The dataset is available in subdatasets and subsampled sub-datasets based on the structure generation strategy used. There are two main splits in OMat24: train and validation, each divided into the aforementioned subsampling and sub-datasets. The dataset includes 21,269,486 unique molecular configurations and 179,930,890 atoms, covering elements from Ac to Zr, and includes properties such as energy, atomic forces, and Cauchy stress.