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

Dataset

OC20_S2EF_val_ood_cat

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Species content of dataset

Name :

OC20_S2EF_val_ood_cat

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_cat is the out-of-domain validation set of the OC20 Structure to Energy and Forces (S2EF) dataset featuring unseen catalyst composition. 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/10.60732/4221d2fa https://commons.datacite.org/doi.org/10.60732/4221d2fa

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 cat." ColabFit, 2024. https://doi.org/10.60732/4221d2fa.

ColabFit ID :

DS_wmgdq06mzdys_0

Extended ID :

OC20_S2EF_val_ood_cat__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_wmgdq06mzdys_0

Date Added :

2024-07-16

License :

CC-BY-4.0

Downloads :

215

Num. Configurations :

999,809

Num. Atoms :

74,059,718

Calculated Property Types :

adsorption_energy atomic_forces energy

Elements :

Ag (1.9%) Al (2.66%) As (2.49%) Au (3.43%) Bi (0.88%) C (1.97%) Ca (1.95%) Cd (1.25%) Cl (1.86%) Co (1.03%) Cr (1.43%) Cs (0.44%) Cu (2.53%) Fe (1.5%) Ga (5.0%) Ge (2.86%) H (4.56%) Hf (0.62%) Hg (1.12%) In (1.48%) Ir (1.07%) K (1.03%) Mn (0.98%) Mo (1.32%) N (3.58%) Na (0.87%) Nb (1.65%) Ni (3.61%) O (1.42%) Os (0.19%) P (2.16%) Pb (0.78%) Pd (4.72%) Pt (0.73%) Rb (0.17%) Re (0.19%) Rh (1.3%) Ru (1.1%) S (2.76%) Sb (1.72%) Sc (1.24%) Se (7.74%) Si (0.96%) Sn (1.37%) Sr (1.34%) Ta (1.78%) Tc (0.27%) Te (1.76%) Ti (2.24%) Tl (0.65%) V (1.57%) W (0.46%) Y (1.26%) Zn (1.03%) Zr (4.01%)

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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