Dataset
OC20_S2EF_train_20M
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36.0 GB
Download Dataset Parquet Files
69.6 GB
Species content of dataset
Name :
OC20_S2EF_train_20M
ColabFit ID :
Files :
Description :
OC20_S2EF_train_20M is the 20 million structure training subset of the OC20 Structure to Energy and Forces dataset. Features include potential energy, free energy and atomic forces. Data from the OC20 mappings file, including adsorbate id, materials project bulk id, miller index, shift and others.
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 :
10.60732/9f03e9be
https://commons.datacite.org/doi.org/10.60732/9f03e9be
https://doi.datacite.org/dois/10.60732%2F9f03e9be
https://doi.org/10.60732/9f03e9be
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 20M." ColabFit, 2024. https://doi.org/10.60732/9f03e9be.
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 :
20,000,000
Num. Atoms :
1,465,265,878
Downloads :
0
Calculated Property Types :
adsorption_energy
atomic_forces
energy
Elements :
Ag (1.56%)
Al (3.44%)
As (2.18%)
Au (1.63%)
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 (2.82%)
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 (1.96%)
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 (0.55%)
Te (3.01%)
Ti (2.99%)
Tl (0.92%)
V (1.54%)
W (0.65%)
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_20M
Extended ID: OC20_S2EF_train_20M__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_otx1qc9f3pm4_0
Description: OC20_S2EF_train_20M is the 20 million structure training subset of the OC20 Structure to Energy and Forces dataset. Features include potential energy, free energy and atomic forces. Data from the OC20 mappings file, including adsorbate id, materials project bulk id, miller index, shift and others.
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: 10.60732/9f03e9be
Calculated Property Types:
adsorption_energy
atomic_forces
energy
Elements:
Ag (1.56%)
Al (3.44%)
As (2.18%)
Au (1.63%)
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 (2.82%)
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 (1.96%)
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 (0.55%)
Te (3.01%)
Ti (2.99%)
Tl (0.92%)
V (1.54%)
W (0.65%)
Y (1.46%)
Zn (1.84%)
Zr (1.79%)
Methods:
DFT-rPBE
Software:
VASP
Number of Configurations: 20,000,000
Number of Atoms: 1,465,265,878
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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