Name: OC20 S2EF val ood both
License: CC-BY-4.0

Dataset

OC20_S2EF_val_ood_both

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Download Dataset XYZ Files 2.8 GB

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Species content of dataset

Name :

OC20_S2EF_val_ood_both

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_val_ood_both is the out-of-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset featuring both unseen catalyst composition and unseen adsorbate. Features include energy, atomic forces and data from the OC20 mappings file, including adsorbate id, materials project bulk id and miller index.

DOI :

https://doi.org/10.60732/f8398b5c https://commons.datacite.org/doi.org/10.60732/f8398b5c

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 val ood both." ColabFit, 2024. https://doi.org/10.60732/f8398b5c.

ColabFit ID :

DS_889euoe7akyy_0

Extended ID :

OC20_S2EF_val_ood_both__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_889euoe7akyy_0

Date Added :

2024-07-16

License :

CC-BY-4.0

Downloads :

Num. Configurations :

999,944

Num. Atoms :

84,604,635

Calculated Property Types :

adsorption_energy atomic_forces energy

Elements :

Ag (1.41%) Al (2.15%) As (2.08%) Au (2.23%) Bi (0.52%) C (1.46%) Ca (1.7%) Cd (0.87%) Cl (2.29%) Co (1.69%) Cr (1.84%) Cs (0.54%) Cu (2.63%) Fe (2.87%) Ga (3.29%) Ge (3.21%) H (4.06%) Hf (0.94%) Hg (0.52%) In (1.44%) Ir (1.13%) K (1.3%) Mn (1.63%) Mo (1.73%) N (4.26%) Na (1.08%) Nb (1.86%) Ni (4.2%) O (1.09%) Os (0.29%) P (2.33%) Pb (0.6%) Pd (3.06%) Pt (0.86%) Rb (0.26%) Re (0.23%) Rh (1.14%) Ru (1.13%) S (5.29%) Sb (1.4%) Sc (1.53%) Se (7.34%) Si (1.33%) Sn (1.7%) Sr (1.23%) Ta (1.37%) Tc (0.4%) Te (2.3%) Ti (2.54%) Tl (0.54%) V (1.5%) W (0.41%) Y (1.16%) Zn (1.23%) Zr (2.84%)

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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