colabfit/MD22_stachyose

MD22 stachyose数据集包含来自MD22基准测试集的四糖蔗糖分子的MD轨迹。MD22是一个包含多种数据集的基准，可以看作是MD17基准数据集的更新版本，包含更大的系统尺寸、更高的灵活性和非局域性程度。该数据集中的轨迹使用FHI-aims和i-Pi软件在DFT-PBE+MBD理论水平下进行计算，并在400-500 K的温度下以1 fs的分辨率采样。数据集列中包含附加的详细信息，以dataset_为前缀。该数据集包含27272种独特的分子配置和2372664个原子，涉及的元素有碳、氢和氧，包含的属性有能量、原子力和Cauchy应力。

The MD22 stachyose dataset contains molecular dynamics trajectories of the tetrasaccharide stachyose from the MD22 benchmark set. MD22 is a benchmark that includes a variety of datasets considered an updated version of the MD17 benchmark datasets, with greater challenges in terms of system size, flexibility, and degree of non-locality. The trajectories in this dataset were computed using FHI-aims and i-Pi software at the DFT-PBE+MBD theory level, and were sampled at temperatures between 400-500 K at a resolution of 1 fs. Additional details are stored in dataset columns prefixed with dataset_. The dataset contains 27,272 unique molecular configurations and 2,372,664 atoms, with elements including Carbon, Hydrogen, and Oxygen, and properties such as energy, atomic forces, and Cauchy stress.