colabfit/JARVIS_AGRA_COOH

JARVIS AGRA COOH数据集是JARVIS DFT数据库的一部分，该数据库包含了用于自动化图表表示算法（AGRA）训练的数据集，这些数据来自于Chen等人关于CO2还原反应（CO2RR）的数据集。这个数据集被用于训练图表表示方法，以提取金属表面吸附位的局部化学环境。JARVIS是一套为满足当前材料设计挑战而构建的工具和数据库集。数据集包含280个独特的分子配置和19040个原子，包括C、Co、Cu、Fe、H、Mo、Ni、O等元素，并且包含了吸附能量、原子力和Cauchy应力等属性。

The JARVIS_AGRA_COOH dataset is part of the JARVIS DFT database, which contains data from the CO2 reduction reaction (CO2RR) dataset by Chen et al., used for the automated graph representation algorithm (AGRA) training dataset: a collection of DFT training data for training a graph representation method to extract the local chemical environment of metallic surface adsorption sites. JARVIS is a set of tools and datasets built to address current materials design challenges. The dataset includes 280 unique molecular configurations and 19,040 atoms, comprising elements such as C, Co, Cu, Fe, H, Mo, Ni, O, and includes properties like adsorption energy, atomic forces, and Cauchy stress.