colabfit/JARVIS_AGRA_OH

JARVIS AGRA OH数据集是JARVIS DFT数据库的一部分，它是用于氧还原反应(ORR)训练集的数据，由Batchelor等人用于自动化图表示算法(AGRA)的训练数据集。该数据集包含了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的多项DFT训练数据。该数据集的总体计算使用k点为8x8x4，吸附能量的训练计算在平板上使用k点为4x4x1，而测试能量则使用k点为3x3x1。JARVIS是一套为满足当前材料设计挑战而构建的工具和数据集。

The JARVIS_AGRA_OH dataset is part of the JARVIS DFT database, containing data from the training set for the oxygen reduction reaction (ORR) as used by Batchelor et al. in the automated graph representation algorithm (AGRA) training dataset. This dataset comprises DFT training data for training a graph representation method to extract the local chemical environment of metallic surface adsorption sites. Bulk calculations were carried out with a k-point of 8x8x4, while training adsorption energies were calculated on slabs with a k-point of 4x4x1, and testing energies with a k-point of 3x3x1. JARVIS is a suite of tools and datasets built to address current materials design challenges.