JARVIS AGRA O

The JARVIS_AGRA_O dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This dataset contains data from the training set for the oxygen reduction reaction (ORR) dataset from Batchelor 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. Bulk calculations were performed with k-point = 8 x 8 x 4. Training adsorption energies were calculated on slabs, k-point = 4 x 4 x 1, while testing energies used k-point = 3 x 3 x 1. JARVIS is a set of tools and datasets built to meet current materials design challenges.

JARVIS_AGRA_O 数据集属于联合自动化仓库（JARVIS）中的多种集成模拟（DFT）数据库的一部分。该数据集包含了 Batchelor 等人使用的氧还原反应（ORR）数据集的训练集数据，这些数据被应用于自动化图表示算法（AGRA）的训练数据集：一组用于训练图表示方法以提取金属表面吸附位局部化学环境的 DFT 训练数据。计算大量数据时使用了 k 点 = 8 x 8 x 4。在计算吸附能时，基于薄片结构进行了计算，k 点 = 4 x 4 x 1，而测试能量则使用了 k 点 = 3 x 3 x 1。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。