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Name OC20_IS2RES_train
Extended ID OC20_IS2RES_train_ChanussotDasGoyalLavrilShuaibiRiviereTranHeras-DomingoHoHuPalizhatiSriramWoodYoonParikhZitnickUlissi__DS_dgop3abwq9ya_0
Description Configurations for the initial structure to relaxed energy (IS2RE) and initial structure to relaxed structure (IS2RS) tasks of Open Catalyst 2020 (OC20). Dataset corresponds to the "All IS2RE/S training data split under the "Relaxation Trajectories" section of the Open Catalyst Project GitHub page.
Authors Lowik Chanussot
Abhishek Das
Siddharth Goyal
Thibaut Lavril
Muhammed Shuaibi
Morgane Riviere
Kevin Tran
Javier Heras-Domingo
Caleb Ho
Weihua Hu
Aini Palizhati
Anuroop Sriram
Brandon Wood
Junwoong Yoon
Devi Parikh
C. Lawrence Zitnick
Zachary Ulissi
DOI 10.60732/0c188beb

Cite as: Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. "OC20 IS2RES train." ColabFit, 2024.
For other citation formats, see the DataCite Fabrica page for this dataset.
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Number of Data Objects 91,035,655
Number of Configurations 92,261,296
Number of Atoms 7,466,801,654
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Data Objects Too many to display
ColabFit ID DS_dgop3abwq9ya_0
Files colabfitspec.json

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