Datasets:

colabfit
/

OC22-IS2RE-Train

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

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https://materials.colabfit.org/id/DS_3h39eqiv9urv_0

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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).