The Open Catalyst 2022 (OC22) dataset and challenges for oxide electrocatalysts

Published in ACS Catalysis, 2023

Citation: Richard Tran, Janice Lan, Muhammed Shuaibi, Brandon Wood, Siddharth Goyal, Abhishek Das, Javier Heras-Domingo, Adeesh Kolluru, Ammar Rizvi, Nima Shoghi, Anuroop Sriram, FĂ©lix Therrien, Jehad Abed, Oleksandr Voznyy, Edward Sargent, Zachary Ulissi, C. Zitnick, ACS Catalysis, 2023.

Introduces the open source OC22 dataset, containing relaxations across various oxide materials, coverages, and adsorbates, to improve machine learning models for oxide electrocatalysts. The paper also establishes clear benchmarks for future efforts in this area, opens the data and models for community development, and introduces a public leaderboard.

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