colabfit/MD22_buckyball_catcher
收藏Hugging Face2025-04-01 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/MD22_buckyball_catcher
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资源简介：
MD22 buckyball catcher数据集包含MD22基准集中的buckyball-catcher超分子的分子动力学轨迹。该数据集在DFT-PBE+MBD理论水平下使用FHI-aims和i-Pi软件计算，轨迹采样温度为400-500 K，时间分辨率为1 fs。数据集包括6102种独特的分子构型，共有903096个原子，包含的元素有碳(C)和氢(H)，并包含了能量、原子力和Cauchy应力等属性。
The MD22 buckyball catcher dataset contains molecular dynamics trajectories of the buckyball-catcher supramolecule from the MD22 benchmark set. Calculations were performed using FHI-aims and i-Pi software at the DFT-PBE+MBD level of theory, with trajectories sampled at temperatures between 400-500 K at 1 fs resolution. The dataset includes 6102 unique molecular configurations, totaling 903096 atoms, with elements consisting of Carbon (C) and Hydrogen (H), and properties such as energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
