colabfit/OMat24_validation_aimd-from-PBE-3000-npt

OMat24 validation aimd-from-PBE-3000-npt验证集是OMat24（Open Materials 2024）的一个验证分割，OMat24是一个大规模的开源密度泛函理论（DFT）计算数据集。该数据集基于使用的结构生成策略分为子数据集和子采样子数据集。OMat24主要有两个分割：训练集和验证集，每个都分为上述的子采样和子数据集。这个数据集包含了59516个独特的分子配置和4036396个原子，涵盖了多种元素，并包含了能量、原子力、柯西应力等属性。

The val_aimd-from-PBE-3000-npt validation split of OMat24 (Open Materials 2024) is a validation subset of a large-scale open dataset of density functional theory (DFT) calculations. The dataset is divided into 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. This dataset contains 59516 unique molecular configurations and 4036396 atoms, covering various elements, and includes properties such as energy, atomic forces, and Cauchy stress.