Dataset
OC20_S2EF_val_ood_ads
Download Original Data Files
1.8 GB
Species content of dataset
Name :
OC20_S2EF_val_ood_ads
ColabFit ID :
Files :
Description :
OC20_S2EF_val_ood_ads is the out-of-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset featuring 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 :
10.60732/d820e77c
https://commons.datacite.org/doi.org/10.60732/d820e77c
https://doi.datacite.org/dois/10.60732%2Fd820e77c
https://doi.org/10.60732/d820e77c
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 ads." ColabFit, 2024. https://doi.org/10.60732/d820e77c.
For other citation formats, see the DataCite Fabrica page for this dataset.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
999,838
Num. Atoms :
72,858,155
Downloads :
0
Calculated Property Types :
adsorption_energy
atomic_forces
energy
Elements :
Ag (1.59%)
Al (3.52%)
As (2.12%)
Au (1.65%)
B (0.04%)
Bi (1.0%)
C (1.89%)
Ca (2.14%)
Cd (0.9%)
Cl (2.31%)
Co (1.09%)
Cr (0.88%)
Cs (0.52%)
Cu (1.81%)
Fe (0.93%)
Ga (2.87%)
Ge (1.88%)
H (5.76%)
Hf (2.14%)
Hg (0.99%)
In (2.1%)
Ir (1.04%)
K (1.33%)
Mn (0.92%)
Mo (1.21%)
N (2.68%)
Na (2.02%)
Nb (1.38%)
Ni (2.0%)
O (1.28%)
Os (0.46%)
P (2.8%)
Pb (1.02%)
Pd (2.47%)
Pt (2.14%)
Rb (0.8%)
Re (0.58%)
Rh (1.68%)
Ru (0.96%)
S (6.09%)
Sb (1.52%)
Sc (1.41%)
Se (3.68%)
Si (2.99%)
Sn (1.83%)
Sr (1.26%)
Ta (1.37%)
Tc (0.58%)
Te (3.08%)
Ti (3.02%)
Tl (0.93%)
V (1.56%)
W (0.65%)
Y (1.48%)
Zn (1.84%)
Zr (1.82%)
Methods :
DFT-rPBE
Software :
VASP
Publication Link :
Data Source Link :
Configuration Sets by Name :
Configuration Sets by ID :
Name: OC20_S2EF_val_ood_ads
Extended ID: OC20_S2EF_val_ood_ads__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_cgdsc3gxoamu_0
Description: OC20_S2EF_val_ood_ads is the out-of-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset featuring 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: 10.60732/d820e77c
Calculated Property Types:
adsorption_energy
atomic_forces
energy
Elements:
Ag (1.59%)
Al (3.52%)
As (2.12%)
Au (1.65%)
B (0.04%)
Bi (1.0%)
C (1.89%)
Ca (2.14%)
Cd (0.9%)
Cl (2.31%)
Co (1.09%)
Cr (0.88%)
Cs (0.52%)
Cu (1.81%)
Fe (0.93%)
Ga (2.87%)
Ge (1.88%)
H (5.76%)
Hf (2.14%)
Hg (0.99%)
In (2.1%)
Ir (1.04%)
K (1.33%)
Mn (0.92%)
Mo (1.21%)
N (2.68%)
Na (2.02%)
Nb (1.38%)
Ni (2.0%)
O (1.28%)
Os (0.46%)
P (2.8%)
Pb (1.02%)
Pd (2.47%)
Pt (2.14%)
Rb (0.8%)
Re (0.58%)
Rh (1.68%)
Ru (0.96%)
S (6.09%)
Sb (1.52%)
Sc (1.41%)
Se (3.68%)
Si (2.99%)
Sn (1.83%)
Sr (1.26%)
Ta (1.37%)
Tc (0.58%)
Te (3.08%)
Ti (3.02%)
Tl (0.93%)
V (1.56%)
W (0.65%)
Y (1.48%)
Zn (1.84%)
Zr (1.82%)
Methods:
DFT-rPBE
Software:
VASP
Number of Configurations: 999,838
Number of Atoms: 72,858,155
Publication Link: https://doi.org/10.1021/acscatal.0c04525
Data Source Link: https://fair-chem.github.io/catalysts/datasets/oc20.html
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