--- configs: - config_name: default data_files: "co/*.parquet" - config_name: info data_files: "ds.parquet" license: cc-by-4.0 tags: - molecular dynamics - mlip - interatomic potential pretty_name: OC20 S2EF val ood cat --- ###
Cite this dataset 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
#### This dataset has been curated and formatted for the ColabFit Exchange #### This dataset is also available on the ColabFit Exchange: https://materials.colabfit.org/id/DS_wmgdq06mzdys_0 #### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. https://materials.colabfit.org
# Dataset Name OC20 S2EF val ood cat ### 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. ### Dataset 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 ### Publication https://doi.org/10.1021/acscatal.0c04525 ### Original data link https://fair-chem.github.io/catalysts/datasets/oc20.html ### License CC-BY-4.0 ### Number of unique molecular configurations 999809 ### Number of atoms 74059718 ### Elements included Ag, Al, As, Au, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe, Ga, Ge, H, Hf, Hg, In, Ir, K, Mn, Mo, N, Na, Nb, Ni, O, Os, P, Pb, Pd, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sn, Sr, Ta, Tc, Te, Ti, Tl, V, W, Y, Zn, Zr ### Properties included energy, adsorption energy, atomic forces
# Usage - `ds.parquet` : Aggregated dataset information. - `co/` directory: Configuration rows each include a structure, calculated properties, and metadata. - `cs/` directory : Configuration sets are subsets of configurations grouped by some common characteristic. If `cs/` does not exist, no configurations sets have been defined for this dataset. - `cs_co_map/` directory : The mapping of configurations to configuration sets (if defined).
#### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files: - [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet) - [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema) - [Configuration schema](https://materials.colabfit.org/docs/configuration_schema) - [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema) - [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)