colabfit/ChIMES_C_2.0-Small_2025
收藏Hugging Face2025-10-16 更新2025-10-25 收录
下载链接：
https://hf-mirror.com/datasets/colabfit/ChIMES_C_2.0-Small_2025
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资源简介：
ChIMES C 2.0 Small数据集包含使用VASP在DFT级别计算的碳的初始结构以及使用ChIMES模型产生的轨迹。该数据集包含601种独特的分子配置，共117976个原子，仅包含碳元素。属性包括能量、原子力和Cauchy应力。
The ChIMES C 2.0 Small dataset consists of initial structures of carbon calculated at the DFT level using VASP and trajectories produced using the ChIMES model. This dataset contains 601 unique molecular configurations, totaling 117976 atoms, and includes only the element Carbon. Properties include energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
