colabfit/JARVIS_AGRA_O

JARVIS AGRA O数据集是JARVIS DFT数据库的一部分，它包含了用于氧还原反应（ORR）的培训数据集。这个数据集是自动化图形表示算法（AGRA）的培训数据集的一部分，用于训练图形表示方法以提取金属表面吸附位的局部化学环境。该数据集在金属表面进行了吸附能量的计算，并在不同的k点设置下进行了总体计算。JARVIS是一套为了满足当前材料设计挑战而构建的工具和数据集。

The JARVIS_AGRA_O dataset is part of the JARVIS DFT database, containing the training set for the oxygen reduction reaction (ORR) 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 at k-point = 8 x 8 x 4, while adsorption energies were calculated on slabs at k-point = 4 x 4 x 1 for training and k-point = 3 x 3 x 1 for testing. JARVIS is a set of tools and datasets built to address current materials design challenges.