Dataset

OC20_S2EF_val_ood_both


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Name OC20_S2EF_val_ood_both
Extended ID OC20_S2EF_val_ood_both__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_889euoe7akyy_0
Description OC20_S2EF_val_ood_both is the out-of-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset featuring both unseen catalyst composition and unseen adsorbate. 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 S2EF val ood both." 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 (1.41%)
Al (2.15%)
As (2.08%)
Au (2.23%)
Bi (0.52%)
C (1.46%)
Ca (1.7%)
Cd (0.87%)
Cl (2.29%)
Co (1.69%)
Cr (1.84%)
Cs (0.54%)
Cu (2.63%)
Fe (2.87%)
Ga (3.29%)
Ge (3.21%)
H (4.06%)
Hf (0.94%)
Hg (0.52%)
In (1.44%)
Ir (1.13%)
K (1.3%)
Mn (1.63%)
Mo (1.73%)
N (4.26%)
Na (1.08%)
Nb (1.86%)
Ni (4.2%)
O (1.09%)
Os (0.29%)
P (2.33%)
Pb (0.6%)
Pd (3.06%)
Pt (0.86%)
Rb (0.26%)
Re (0.23%)
Rh (1.14%)
Ru (1.13%)
S (5.29%)
Sb (1.4%)
Sc (1.53%)
Se (7.34%)
Si (1.33%)
Sn (1.7%)
Sr (1.23%)
Ta (1.37%)
Tc (0.4%)
Te (2.3%)
Ti (2.54%)
Tl (0.54%)
V (1.5%)
W (0.41%)
Y (1.16%)
Zn (1.23%)
Zr (2.84%)
Number of Configurations 999,944
Number of Atoms 84,604,635
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_889euoe7akyy_0
Files colabfitspec.json

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