Dataset
OC20_IS2RES_train
Download Original Data Files
116.8 GB
Species content of dataset
Name :
OC20_IS2RES_train
ColabFit ID :
Files :
Description :
This dataset contains all frames from the trajectories for the training configurations in the OC20 initial structure to relaxed energy (IS2RE) and initial structure to relaxed structure (IS2RS) tasks of Open Catalyst 2020 (OC20). Dataset corresponds to the "All IS2RE/S training" data split under the "Relaxation Trajectories" section of the Open Catalyst Project page.
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/d63dce0c
https://commons.datacite.org/doi.org/10.60732/d63dce0c
https://doi.datacite.org/dois/10.60732%2Fd63dce0c
https://doi.org/10.60732/d63dce0c
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 train." ColabFit, 2024. https://doi.org/10.60732/d63dce0c.
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 :
92,897,924
Num. Atoms :
7,522,584,885
Downloads :
1
Calculated Property Types :
adsorption_energy
atomic_forces
energy
Elements :
Ag (1.36%)
Al (3.59%)
As (2.16%)
Au (1.52%)
B (0.04%)
Bi (0.81%)
C (2.15%)
Ca (2.06%)
Cd (0.74%)
Cl (1.78%)
Co (1.39%)
Cr (1.13%)
Cs (0.38%)
Cu (1.95%)
Fe (1.13%)
Ga (2.61%)
Ge (1.98%)
H (4.72%)
Hf (2.32%)
Hg (0.69%)
In (1.61%)
Ir (1.2%)
K (1.09%)
Mn (1.12%)
Mo (1.41%)
N (2.5%)
Na (1.27%)
Nb (1.67%)
Ni (2.39%)
O (1.27%)
Os (0.54%)
P (3.14%)
Pb (0.76%)
Pd (2.76%)
Pt (2.24%)
Rb (0.61%)
Re (0.54%)
Rh (2.06%)
Ru (1.24%)
S (6.21%)
Sb (1.44%)
Sc (1.61%)
Se (3.5%)
Si (3.32%)
Sn (1.59%)
Sr (1.16%)
Ta (1.58%)
Tc (0.66%)
Te (2.55%)
Ti (3.51%)
Tl (0.63%)
V (1.88%)
W (0.77%)
Y (1.55%)
Zn (1.96%)
Zr (2.11%)
Methods :
DFT-rPBE
Software :
VASP
Publication Link :
Data Source Link :
Configuration Sets by Name :
Configuration Sets by ID :
Name: OC20_IS2RES_train
Extended ID: OC20_IS2RES_train__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_dgop3abwq9ya_0
Description: This dataset contains all frames from the trajectories for the training configurations in the OC20 initial structure to relaxed energy (IS2RE) and initial structure to relaxed structure (IS2RS) tasks of Open Catalyst 2020 (OC20). Dataset corresponds to the "All IS2RE/S training" data split under the "Relaxation Trajectories" section of the Open Catalyst Project page.
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/d63dce0c
Calculated Property Types:
adsorption_energy
atomic_forces
energy
Elements:
Ag (1.36%)
Al (3.59%)
As (2.16%)
Au (1.52%)
B (0.04%)
Bi (0.81%)
C (2.15%)
Ca (2.06%)
Cd (0.74%)
Cl (1.78%)
Co (1.39%)
Cr (1.13%)
Cs (0.38%)
Cu (1.95%)
Fe (1.13%)
Ga (2.61%)
Ge (1.98%)
H (4.72%)
Hf (2.32%)
Hg (0.69%)
In (1.61%)
Ir (1.2%)
K (1.09%)
Mn (1.12%)
Mo (1.41%)
N (2.5%)
Na (1.27%)
Nb (1.67%)
Ni (2.39%)
O (1.27%)
Os (0.54%)
P (3.14%)
Pb (0.76%)
Pd (2.76%)
Pt (2.24%)
Rb (0.61%)
Re (0.54%)
Rh (2.06%)
Ru (1.24%)
S (6.21%)
Sb (1.44%)
Sc (1.61%)
Se (3.5%)
Si (3.32%)
Sn (1.59%)
Sr (1.16%)
Ta (1.58%)
Tc (0.66%)
Te (2.55%)
Ti (3.51%)
Tl (0.63%)
V (1.88%)
W (0.77%)
Y (1.55%)
Zn (1.96%)
Zr (2.11%)
Methods:
DFT-rPBE
Software:
VASP
Number of Configurations: 92,897,924
Number of Atoms: 7,522,584,885
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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