--- 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: OC22-IS2RE-Train --- ###
Cite this dataset Tran, R., Lan, J., Shuaibi, M., Wood, B. M., Goyal, S., Das, A., Heras-Domingo, J., Kolluru, A., Rizvi, A., Shoghi, N., Sriram, A., Therrien, F., Abed, J., Voznyy, O., Sargent, E. H., Ulissi, Z., and Zitnick, C. L. _OC22-IS2RE-Train_. ColabFit, 2023. https://doi.org/10.60732/722bcab6
#### 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_3h39eqiv9urv_0 #### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. https://materials.colabfit.org
# Dataset Name OC22-IS2RE-Train ### Description Training configurations for the initial structure to relaxed total energy (IS2RE) task of OC22. Open Catalyst 2022 (OC22) is a database of training trajectories for predicting catalytic reactions on oxide surfaces meant to complement OC20, which did not contain oxide surfaces. ### Dataset authors Richard Tran, Janice Lan, Muhammed Shuaibi, Brandon M. Wood, Siddharth Goyal, Abhishek Das, Javier Heras-Domingo, Adeesh Kolluru, Ammar Rizvi, Nima Shoghi, Anuroop Sriram, Felix Therrien, Jehad Abed, Oleksandr Voznyy, Edward H. Sargent, Zachary Ulissi, C. Lawrence Zitnick ### Publication https://doi.org/10.1021/acscatal.2c05426 ### Original data link https://fair-chem.github.io/catalysts/datasets/oc22.html ### License CC-BY-4.0 ### Number of unique molecular configurations 7861269 ### Number of atoms 633950726 ### Elements included Ag, Al, As, Au, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Cs, Cu, Fe, Ga, Ge, H, Hf, Hg, In, Ir, K, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Ni, O, Os, Pb, Pd, Pt, Rb, Re, Rh, Ru, Sb, Sc, Se, Si, Sn, Sr, Ta, Te, Ti, Tl, V, W, Y, Zn, Zr ### Properties included 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)