colabfit/MD22_double_walled_nanotube
收藏Hugging Face2025-04-01 更新2025-04-12 收录
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https://hf-mirror.com/datasets/colabfit/MD22_double_walled_nanotube
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资源简介：
MD22双层纳米管数据集包含MD22基准集中的双层纳米管超分子的MD轨迹。该数据集使用了FHI-aims和i-Pi软件，在DFT-PBE+MBD理论水平上进行了计算，轨迹在400-500K温度下以1 fs分辨率采样。数据集包含5032个独特的分子配置，共计1861840个原子，主要包含C和H元素，属性信息包括能量、原子力和Cauchy应力。
The MD22 double walled nanotube dataset contains MD trajectories of the double-walled nanotube supramolecules from the MD22 benchmark set. Calculations were performed using FHI-aims and i-Pi software at the DFT-PBE+MBD theory level with trajectories sampled at temperatures between 400-500K at 1 fs resolution. The dataset includes 5032 unique molecular configurations, totaling 1,861,840 atoms, primarily consisting of C and H elements, with property information including energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
