Name: OC20 IS2RES val ood ads
License: CC-BY-4.0

Dataset

OC20_IS2RES_val_ood_ads

Download Original Data Files 6.1 GB

Download Dataset Parquet Files 16.7 GB

Download Dataset XYZ Files 12.9 GB

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Species content of dataset

Name :

OC20_IS2RES_val_ood_ads

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_IS2RES_ood_ads 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 adsorbates. 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/10.60732/0947596b https://commons.datacite.org/doi.org/10.60732/0947596b

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 ads." ColabFit, 2024. https://doi.org/10.60732/0947596b.

ColabFit ID :

DS_71806e6y8u2m_0

Extended ID :

OC20_IS2RES_val_ood_ads__Chanussot-Das-Goyal-Lavril-Shuaibi-Riviere-Tran-Heras-Domingo-Ho-Hu-Palizhati-Sriram-Wood-Yoon-Parikh-Zitnick-Ulissi__DS_71806e6y8u2m_0

Date Added :

2024-07-16

License :

CC-BY-4.0

Downloads :

297

Num. Configurations :

4,883,196

Num. Atoms :

390,308,139

Calculated Property Types :

adsorption_energy atomic_forces energy

Elements :

Ag (1.43%) Al (3.59%) As (2.13%) Au (1.55%) B (0.03%) Bi (0.87%) C (1.78%) Ca (2.05%) Cd (0.7%) Cl (2.05%) Co (1.38%) Cr (0.99%) Cs (0.41%) Cu (1.8%) Fe (1.13%) Ga (2.62%) Ge (1.99%) H (4.88%) Hf (2.2%) Hg (0.68%) In (1.68%) Ir (1.28%) K (1.05%) Mn (1.1%) Mo (1.46%) N (2.82%) Na (1.29%) Nb (1.7%) Ni (2.5%) O (1.11%) Os (0.53%) P (3.02%) Pb (0.8%) Pd (2.84%) Pt (2.24%) Rb (0.6%) Re (0.52%) Rh (1.95%) Ru (1.13%) S (6.09%) Sb (1.41%) Sc (1.65%) Se (3.68%) Si (3.16%) Sn (1.65%) Sr (1.18%) Ta (1.64%) Tc (0.63%) Te (2.57%) Ti (3.46%) Tl (0.7%) V (1.8%) W (0.83%) Y (1.44%) Zn (2.06%) Zr (2.18%)

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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