Dataset

OC20_IS2RES_val_ood_cat


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Name OC20_IS2RES_val_ood_cat
Extended ID OC20_IS2RES_val_ood_cat__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_ava2xqam2xfi_0
Description OC20_IS2RES_val_ood_cat is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks with unseen catalyst composition. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.
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 val ood cat." 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 (1.65%)
Al (2.65%)
As (2.49%)
Au (2.87%)
Bi (0.7%)
C (1.84%)
Ca (1.76%)
Cd (1.15%)
Cl (1.6%)
Co (1.27%)
Cr (1.63%)
Cs (0.35%)
Cu (2.68%)
Fe (1.88%)
Ga (4.23%)
Ge (3.01%)
H (3.93%)
Hf (0.66%)
Hg (0.84%)
In (1.36%)
Ir (1.24%)
K (0.91%)
Mn (1.15%)
Mo (1.53%)
N (3.23%)
Na (0.59%)
Nb (1.86%)
Ni (4.4%)
O (1.3%)
Os (0.23%)
P (2.31%)
Pb (0.65%)
Pd (5.03%)
Pt (0.72%)
Rb (0.14%)
Re (0.17%)
Rh (1.49%)
Ru (1.26%)
S (3.02%)
Sb (1.62%)
Sc (1.36%)
Se (7.45%)
Si (1.02%)
Sn (1.34%)
Sr (1.17%)
Ta (1.87%)
Tc (0.32%)
Te (1.58%)
Ti (2.59%)
Tl (0.51%)
V (1.9%)
W (0.49%)
Y (1.4%)
Zn (1.06%)
Zr (4.52%)
Number of Configurations 5,151,015
Number of Atoms 411,767,380
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_ava2xqam2xfi_0
Files colabfitspec.json

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