Dataset

OC20_S2EF_train_all

Download Original Data Files 241.2 GB

Download Dataset Parquet Files 408.9 GB

Download Dataset XYZ Files 324.6 GB

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Species content of dataset

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

ColabFit ID :

DS_jyuwhl30jklq_0

Files :

colabfitspec.json

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.

Num. Configurations :

133,934,018

Num. Atoms :

9,810,895,377

Downloads :

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 :

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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