Dataset
OC22-IS2RE-Train
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9.4 GB
Download Dataset Parquet Files
32.8 GB
Species content of dataset
Name :
OC22-IS2RE-Train
ColabFit ID :
Files :
Description :
Training configurations for the initial structure to relaxed total energy (IS2RE) task of OC22. Open Catalyst 2022 (OC22) is a database of training trajectories for predicting catalytic reactions on oxide surfaces meant to complement OC20, which did not contain oxide surfaces.
Authors :
Richard Tran, Janice Lan, Muhammed Shuaibi, Brandon M. Wood, Siddharth Goyal, Abhishek Das, Javier Heras-Domingo, Adeesh Kolluru, Ammar Rizvi, Nima Shoghi, Anuroop Sriram, Felix Therrien, Jehad Abed, Oleksandr Voznyy, Edward H. Sargent, Zachary Ulissi, C. Lawrence Zitnick
DOI :
10.60732/722bcab6
https://commons.datacite.org/doi.org/10.60732/722bcab6
https://doi.datacite.org/dois/10.60732%2F722bcab6
https://doi.org/10.60732/722bcab6
Cite as: Tran, R., Lan, J., Shuaibi, M., Wood, B. M., Goyal, S., Das, A., Heras-Domingo, J., Kolluru, A., Rizvi, A., Shoghi, N., Sriram, A., Therrien, F., Abed, J., Voznyy, O., Sargent, E. H., Ulissi, Z., and Zitnick, C. L. "OC22-IS2RE-Train." ColabFit, 2023. https://doi.org/10.60732/722bcab6.
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 :
7,861,269
Num. Atoms :
633,950,726
Downloads :
5
Calculated Property Types :
atomic_forces
cauchy_stress
energy
Elements :
Ag (1.48%)
Al (1.5%)
As (0.09%)
Au (0.54%)
Ba (1.21%)
Be (0.35%)
Bi (1.94%)
C (0.4%)
Ca (0.92%)
Cd (0.78%)
Ce (0.05%)
Co (1.15%)
Cr (0.89%)
Cs (0.8%)
Cu (1.26%)
Fe (0.72%)
Ga (0.79%)
Ge (0.63%)
H (0.89%)
Hf (0.52%)
Hg (0.62%)
In (0.04%)
Ir (0.39%)
K (1.18%)
Li (1.76%)
Lu (0.47%)
Mg (0.95%)
Mn (1.01%)
Mo (0.74%)
N (0.27%)
Na (0.7%)
Nb (0.72%)
Ni (0.65%)
O (57.14%)
Os (0.14%)
Pb (0.06%)
Pd (0.67%)
Pt (0.75%)
Rb (1.13%)
Re (0.25%)
Rh (0.39%)
Ru (0.26%)
Sb (1.3%)
Sc (0.56%)
Se (0.87%)
Si (0.83%)
Sn (0.74%)
Sr (1.17%)
Ta (0.74%)
Te (0.1%)
Ti (1.03%)
Tl (0.8%)
V (1.24%)
W (0.98%)
Y (0.76%)
Zn (0.93%)
Zr (0.76%)
Methods :
DFT-PBE+U
Software :
VASP
Publication Link :
Data Source Link :
Other Links :
Configuration Sets by Name :
Configuration Sets by ID :
Name: OC22-IS2RE-Train
Extended ID: OC22-IS2RE-Train__Tran-Lan-Shuaibi-Wood-Goyal-Das-Heras-Domingo-Kolluru-Rizvi-Shoghi-Sriram-Therrien-Abed-Voznyy-Sargent-Ulissi-Zitnick__DS_3h39eqiv9urv_0
Description: Training configurations for the initial structure to relaxed total energy (IS2RE) task of OC22. Open Catalyst 2022 (OC22) is a database of training trajectories for predicting catalytic reactions on oxide surfaces meant to complement OC20, which did not contain oxide surfaces.
Authors:
Richard Tran
Janice Lan
Muhammed Shuaibi
Brandon M. Wood
Siddharth Goyal
Abhishek Das
Javier Heras-Domingo
Adeesh Kolluru
Ammar Rizvi
Nima Shoghi
Anuroop Sriram
Felix Therrien
Jehad Abed
Oleksandr Voznyy
Edward H. Sargent
Zachary Ulissi
C. Lawrence Zitnick
DOI: 10.60732/722bcab6
Calculated Property Types:
atomic_forces
cauchy_stress
energy
Elements:
Ag (1.48%)
Al (1.5%)
As (0.09%)
Au (0.54%)
Ba (1.21%)
Be (0.35%)
Bi (1.94%)
C (0.4%)
Ca (0.92%)
Cd (0.78%)
Ce (0.05%)
Co (1.15%)
Cr (0.89%)
Cs (0.8%)
Cu (1.26%)
Fe (0.72%)
Ga (0.79%)
Ge (0.63%)
H (0.89%)
Hf (0.52%)
Hg (0.62%)
In (0.04%)
Ir (0.39%)
K (1.18%)
Li (1.76%)
Lu (0.47%)
Mg (0.95%)
Mn (1.01%)
Mo (0.74%)
N (0.27%)
Na (0.7%)
Nb (0.72%)
Ni (0.65%)
O (57.14%)
Os (0.14%)
Pb (0.06%)
Pd (0.67%)
Pt (0.75%)
Rb (1.13%)
Re (0.25%)
Rh (0.39%)
Ru (0.26%)
Sb (1.3%)
Sc (0.56%)
Se (0.87%)
Si (0.83%)
Sn (0.74%)
Sr (1.17%)
Ta (0.74%)
Te (0.1%)
Ti (1.03%)
Tl (0.8%)
V (1.24%)
W (0.98%)
Y (0.76%)
Zn (0.93%)
Zr (0.76%)
Methods:
DFT-PBE+U
Software:
VASP
Number of Configurations: 7,861,269
Number of Atoms: 633,950,726
Publication Link: https://doi.org/10.1021/acscatal.2c05426
Data Source Link: https://fair-chem.github.io/catalysts/datasets/oc22.html
Other Links:
https://opencatalystproject.org/
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