colabfit/JARVIS_AGRA_CHO

JARVIS AGRA CHO数据集是JARVIS DFT数据库的组成部分，包含来自Chen等人关于CO2还原反应的数据集，用于自动化图表示算法（AGRA）的训练数据。这些数据用于训练一种图表示方法，以从金属表面的吸附位提取局部化学环境信息。数据集包括216种唯一的分子配置，共有14472个原子，包含的元素有碳（C）、钴（Co）、铜（Cu）、铁（Fe）、氢（H）、钼（Mo）、镍（Ni）和氧（O），并且包含吸附能、原子力和Cauchy应力等属性。

The JARVIS AGRA CHO dataset is a part of the JARVIS DFT database, containing data from the CO2 reduction reaction dataset by Chen et al., used for the training of the automated graph representation algorithm (AGRA). These data are used to train a graph representation method to extract the local chemical environment of adsorption sites on metallic surfaces. The dataset includes 216 unique molecular configurations, totaling 14,472 atoms, with elements consisting of Carbon (C), Cobalt (Co), Copper (Cu), Iron (Fe), Hydrogen (H), Molybdenum (Mo), Nickel (Ni), and Oxygen (O), and properties including adsorption energy, atomic forces, and Cauchy stress.