|
|
--- |
|
|
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 |
|
|
--- |
|
|
### <details><summary>Cite this dataset </summary>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</details> |
|
|
#### 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 |
|
|
<br><hr> |
|
|
# 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 |
|
|
<br> |
|
|
<hr> |
|
|
|
|
|
# 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). |
|
|
<br> |
|
|
#### 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) |
|
|
|
