Name: OC20 S2EF train 20M
License: CC-BY-4.0

Dataset

OC20_S2EF_train_20M

Download Original Data Files 36.0 GB

Download Dataset Parquet Files 69.6 GB

Download Dataset XYZ Files 49.3 GB

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Species content of dataset

Name :

OC20_S2EF_train_20M

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

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.

DOI :

https://doi.org/10.60732/9f03e9be https://commons.datacite.org/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.

ColabFit ID :

DS_otx1qc9f3pm4_0

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

Date Added :

2024-08-25

License :

CC-BY-4.0

Downloads :

552

Num. Configurations :

20,000,000

Num. Atoms :

1,465,265,878

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 :

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

Data Source Link :

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

Spec File :

colabfitspec.json

Configuration Sets by Name :

Configuration Sets by ID :

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