colabfit/MD22_AT_AT
收藏Hugging Face2025-11-18 更新2025-04-12 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/MD22_AT_AT
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资源简介：
MD22 AT AT数据集包含来自MD22基准集的AT-AT DNA碱基对的分子动力学（MD）轨迹。该数据集包含20001个唯一的分子配置和1200060个原子，涉及的元素有碳（C）、氢（H）、氮（N）和氧（O）。数据集中的属性包括能量、原子力和Cauchy应力。
The MD22 AT AT dataset contains molecular dynamics (MD) trajectories of AT-AT DNA base pairs from the MD22 benchmark set. This dataset includes 20001 unique molecular configurations and 1,200,060 atoms, involving elements such as Carbon (C), Hydrogen (H), Nitrogen (N), and Oxygen (O). The properties in the dataset include energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
