OC22-S2EF-Validation-out-of-domain

Out-of-domain validation configurations for the structure to total energy and forces (S2EF) task of OC22. Open Catalyst 2022 (OC22) is a database of training trajectories for predicting catalytic reactions on oxide surfaces meant to complement OC20, which did not contain oxide surfaces.

本数据集为OC22的结构-总能量与力（Structure to Total Energy and Forces, S2EF）任务提供域外验证构型。开放催化2022（Open Catalyst 2022，简称OC22）是一套用于预测氧化物表面催化反应的训练轨迹数据库，旨在补充未收录氧化物表面相关数据的OC20数据集。