Dataset

OC20_IS2RES_val_ood_cat

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Name :

OC20_IS2RES_val_ood_cat

Extended ID :

OC20_IS2RES_val_ood_cat__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_ava2xqam2xfi_0

ColabFit ID :

DS_ava2xqam2xfi_0

Files :

colabfitspec.json

Description :

OC20_IS2RES_val_ood_cat is the out-of-domain validation set for the OC20 Initial Structure to Relaxed Structure (IS2RS) and Initial Structure to Relaxed Energy (IS2RE) tasks with 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.

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 :

10.60732/3c47e0d4 https://commons.datacite.org/doi.org/10.60732/3c47e0d4 https://doi.datacite.org/dois/10.60732%2F3c47e0d4 https://doi.org/10.60732/3c47e0d4 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 val ood cat." ColabFit, 2024. https://doi.org/10.60732/3c47e0d4.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

5,151,015

Num. Atoms :

411,767,380

Downloads :

275

Calculated Property Types :

adsorption_energy atomic_forces energy

Elements :

Ag (1.65%) Al (2.65%) As (2.49%) Au (2.87%) Bi (0.7%) C (1.84%) Ca (1.76%) Cd (1.15%) Cl (1.6%) Co (1.27%) Cr (1.63%) Cs (0.35%) Cu (2.68%) Fe (1.88%) Ga (4.23%) Ge (3.01%) H (3.93%) Hf (0.66%) Hg (0.84%) In (1.36%) Ir (1.24%) K (0.91%) Mn (1.15%) Mo (1.53%) N (3.23%) Na (0.59%) Nb (1.86%) Ni (4.4%) O (1.3%) Os (0.23%) P (2.31%) Pb (0.65%) Pd (5.03%) Pt (0.72%) Rb (0.14%) Re (0.17%) Rh (1.49%) Ru (1.26%) S (3.02%) Sb (1.62%) Sc (1.36%) Se (7.45%) Si (1.02%) Sn (1.34%) Sr (1.17%) Ta (1.87%) Tc (0.32%) Te (1.58%) Ti (2.59%) Tl (0.51%) V (1.9%) W (0.49%) Y (1.4%) Zn (1.06%) Zr (4.52%)

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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