JARVIS AGRA CO

The JARVIS_AGRA_CO 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_CO 数据集系联合自动化存储库（JARVIS）中的多种集成模拟（DFT）数据库的组成部分。该数据集汇集了陈等人在二氧化碳还原反应（CO2RR）数据集中所使用的数据，并作为自动化图表示算法（AGRA）训练数据集的一部分：一组用于训练图表示方法以提取金属表面吸附位点局部化学环境的DFT训练数据。JARVIS是一套旨在满足当前材料设计挑战的工具和数据集集合。