OC22-IS2RE-Validation-out-of-domain

Out-of-domain validation configurations for the initial structure to relaxed total energy (IS2RE) 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.

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Bibliographische Detailangaben
Hauptverfasser:	Tran, Richard, Lan, Janice, Shuaibi, Muhammed, Wood, Brandon M., Siddharth Goyal, Abhishek Das, Heras-Domingo, Javier, Adeesh Kolluru, Rizvi, Ammar, Shoghi, Nima, Anuroop Sriram, Therrien, Felix, Abed, Jehad, Voznyy, Oleksandr, Sargent, Edward H., Ulissi, Zachary, C. Lawrence Zitnick
Format:	Dataset
Sprache:	eng
Schlagworte:	AgPd_NPJ_2021 ColabFit Dataset https://id.loc.gov/authorities/subjects/sh85079324.html https://id.loc.gov/authorities/subjects/sh85082094.html Machine Learning Materials Science Research Areas/Atomic & molecular structure/Potential energy surfaces Research Areas/Electronic structure/Interatomic & molecular potentials Techniques/Computational Techniques/First-principles calculations Techniques/Computational Techniques/Machine Learning Techniques/Computational Techniques/Molecular Dynamics
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Beschreibung
Zusammenfassung:	Out-of-domain validation configurations for the initial structure to relaxed total energy (IS2RE) 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.
DOI:	10.60732/15fa94f2