Dataset
OC20_S2EF_train_all
Download Original Data Files
241.2 GB
Species content of dataset
Name :
OC20_S2EF_train_all
ColabFit ID :
Files :
Description :
OC20_S2EF_train_all is the ~63 million structure full training set of the OC20 Structure to Energy and Forces (S2EF) dataset. 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/a9baab35
https://commons.datacite.org/doi.org/10.60732/a9baab35
https://doi.datacite.org/dois/10.60732%2Fa9baab35
https://doi.org/10.60732/a9baab35
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 train all." ColabFit, 2024. https://doi.org/10.60732/a9baab35.
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 :
133,934,018
Num. Atoms :
9,810,895,377
Downloads :
1
Calculated Property Types :
adsorption_energy
atomic_forces
energy
Elements :
Ag (1.56%)
Al (3.44%)
As (2.18%)
Au (1.64%)
B (0.04%)
Bi (0.98%)
C (2.33%)
Ca (2.19%)
Cd (0.9%)
Cl (2.24%)
Co (1.12%)
Cr (0.91%)
Cs (0.49%)
Cu (1.81%)
Fe (0.92%)
Ga (2.81%)
Ge (1.9%)
H (5.58%)
Hf (2.16%)
Hg (1.03%)
In (2.07%)
Ir (1.02%)
K (1.39%)
Mn (0.92%)
Mo (1.18%)
N (2.39%)
Na (1.97%)
Nb (1.38%)
Ni (1.95%)
O (1.43%)
Os (0.46%)
P (2.85%)
Pb (1.04%)
Pd (2.52%)
Pt (2.02%)
Rb (0.82%)
Re (0.58%)
Rh (1.72%)
Ru (1.03%)
S (6.17%)
Sb (1.57%)
Sc (1.4%)
Se (3.67%)
Si (3.01%)
Sn (1.83%)
Sr (1.28%)
Ta (1.36%)
Tc (0.54%)
Te (3.01%)
Ti (2.99%)
Tl (0.92%)
V (1.54%)
W (0.66%)
Y (1.46%)
Zn (1.84%)
Zr (1.79%)
Methods :
DFT-rPBE
Software :
VASP
Publication Link :
Data Source Link :
Configuration Sets by Name :
Configuration Sets by ID :
Name: OC20_S2EF_train_all
Extended ID: OC20_S2EF_train_all__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_jyuwhl30jklq_0
Description: OC20_S2EF_train_all is the ~63 million structure full training set of the OC20 Structure to Energy and Forces (S2EF) dataset. 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/a9baab35
Calculated Property Types:
adsorption_energy
atomic_forces
energy
Elements:
Ag (1.56%)
Al (3.44%)
As (2.18%)
Au (1.64%)
B (0.04%)
Bi (0.98%)
C (2.33%)
Ca (2.19%)
Cd (0.9%)
Cl (2.24%)
Co (1.12%)
Cr (0.91%)
Cs (0.49%)
Cu (1.81%)
Fe (0.92%)
Ga (2.81%)
Ge (1.9%)
H (5.58%)
Hf (2.16%)
Hg (1.03%)
In (2.07%)
Ir (1.02%)
K (1.39%)
Mn (0.92%)
Mo (1.18%)
N (2.39%)
Na (1.97%)
Nb (1.38%)
Ni (1.95%)
O (1.43%)
Os (0.46%)
P (2.85%)
Pb (1.04%)
Pd (2.52%)
Pt (2.02%)
Rb (0.82%)
Re (0.58%)
Rh (1.72%)
Ru (1.03%)
S (6.17%)
Sb (1.57%)
Sc (1.4%)
Se (3.67%)
Si (3.01%)
Sn (1.83%)
Sr (1.28%)
Ta (1.36%)
Tc (0.54%)
Te (3.01%)
Ti (2.99%)
Tl (0.92%)
V (1.54%)
W (0.66%)
Y (1.46%)
Zn (1.84%)
Zr (1.79%)
Methods:
DFT-rPBE
Software:
VASP
Number of Configurations: 133,934,018
Number of Atoms: 9,810,895,377
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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