colabfit/JARVIS_AGRA_CO
收藏Hugging Face2025-04-01 更新2025-04-12 收录
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https://hf-mirror.com/datasets/colabfit/JARVIS_AGRA_CO
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资源简介：
JARVIS AGRA CO数据集是JARVIS DFT数据库的组成部分，包含了用于自动化图形表示算法（AGRA）训练的数据集，这些数据是从Chen等人关于CO2还原反应的数据集中提取的。数据集包含194种独特的分子配置和12804个原子，涉及的元素有碳（C）、钴（Co）、铜（Cu）、铁（Fe）、钼（Mo）、镍（Ni）和氧（O），并包括吸附能量、原子力和Cauchy应力等属性。
The JARVIS AGRA CO dataset is part of the JARVIS DFT database, containing a training dataset for the automated graph representation algorithm (AGRA) extracted from the CO2 reduction reaction dataset by Chen et al. The dataset includes 194 unique molecular configurations and 12804 atoms, involving elements such as Carbon (C), Cobalt (Co), Copper (Cu), Iron (Fe), Molybdenum (Mo), Nickel (Ni), and Oxygen (O), and includes properties such as adsorption energy, atomic forces, and Cauchy stress.
提供机构：
colabfit
