Dataset

OC20_IS2RES_train

Download Original Data Files 116.8 GB

Download Dataset Parquet Files 308.3 GB

Download Dataset XYZ Files 246.4 GB

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Species content of dataset

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

ColabFit ID :

DS_dgop3abwq9ya_0

Files :

colabfitspec.json

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.

Num. Configurations :

92,897,924

Num. Atoms :

7,522,584,885

Downloads :

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 :

https://doi.org/10.1021/acscatal.0c04525

Data Source Link :

https://fair-chem.github.io/catalysts/datasets/oc20.html

Configuration Sets by Name :

Configuration Sets by ID :

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