JARVIS_AGRA_COOH

The JARVIS_AGRA_COOH dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains data from the CO2 reduction reaction (CO2RR) dataset from Chen et al., as used in 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 meet current materials design challenges.

JARVIS_AGRA_COOH 数据集隶属于面向各类集成模拟的联合自动化存储库（JARVIS）的密度泛函理论（Density Functional Theory, DFT）数据库。本数据集收录了Chen等人的二氧化碳还原反应（CO2 reduction reaction, CO2RR）相关数据，该数据曾作为自动化图表示算法（automated graph representation algorithm, AGRA）训练数据集的组成部分；该训练数据集本质为一组密度泛函理论训练数据，用于训练图表示方法以提取金属表面吸附位点的局部化学环境。JARVIS是为应对当前材料设计领域的挑战而开发的一套工具与数据集集合。