Dataset

OC20_IS2RES_train


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Name OC20_IS2RES_train
Extended ID OC20_IS2RES_train__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_dgop3abwq9ya_0
Description This dataset contains all frames from the trajectories for the training configurations in the OC20 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 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 None
https://commons.datacite.org/doi.org/None
https://doi.datacite.org/dois/None
https://doi.org/None

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. https://doi.org/None.
For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types adsorption_energy
atomic_forces
energy
Elements Ag (1.36%)
Al (3.59%)
As (2.16%)
Au (1.52%)
B (0.04%)
Bi (0.81%)
C (2.15%)
Ca (2.06%)
Cd (0.74%)
Cl (1.78%)
Co (1.39%)
Cr (1.13%)
Cs (0.38%)
Cu (1.95%)
Fe (1.13%)
Ga (2.61%)
Ge (1.98%)
H (4.72%)
Hf (2.32%)
Hg (0.69%)
In (1.61%)
Ir (1.2%)
K (1.09%)
Mn (1.12%)
Mo (1.41%)
N (2.5%)
Na (1.27%)
Nb (1.67%)
Ni (2.39%)
O (1.27%)
Os (0.54%)
P (3.14%)
Pb (0.76%)
Pd (2.76%)
Pt (2.24%)
Rb (0.61%)
Re (0.54%)
Rh (2.06%)
Ru (1.24%)
S (6.21%)
Sb (1.44%)
Sc (1.61%)
Se (3.5%)
Si (3.32%)
Sn (1.59%)
Sr (1.16%)
Ta (1.58%)
Tc (0.66%)
Te (2.55%)
Ti (3.51%)
Tl (0.63%)
V (1.88%)
W (0.77%)
Y (1.55%)
Zn (1.96%)
Zr (2.11%)
Number of Configurations 92,899,663
Number of Atoms 7,522,707,627
Links https://fair-chem.github.io/core/datasets/oc20.html
https://doi.org/10.1021/acscatal.0c04525
Configuration Sets by Name (None)
Configuration Sets by ID (None)
Calculated Properties
ColabFit ID DS_dgop3abwq9ya_0
Files colabfitspec.json

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