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OC22-IS2RE-Train

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molecular dynamics
mlip
interatomic potential
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Add OC22-IS2RE-Train files

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  1. README.md +55 -0
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README.md ADDED
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+ ---
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+ configs:
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+ - config_name: default
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+ data_files: "co/*.parquet"
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+ - config_name: info
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+ data_files: "ds.parquet"
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+ license: cc-by-4.0
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+ tags:
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+ - molecular dynamics
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+ - mlip
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+ - interatomic potential
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+ pretty_name: OC22-IS2RE-Train
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+ ---
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+ ### <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>
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+ #### This dataset has been curated and formatted for the ColabFit Exchange
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+ #### This dataset is also available on the ColabFit Exchange:
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+ https://materials.colabfit.org/id/DS_3h39eqiv9urv_0
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+ #### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
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+ https://materials.colabfit.org
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+ <br><hr>
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+ # Dataset Name
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+ OC22-IS2RE-Train
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+ ### Description
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+ 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.
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+ ### Dataset authors
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+ 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
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+ ### Publication
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+ https://doi.org/10.1021/acscatal.2c05426
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+ ### Original data link
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+ https://fair-chem.github.io/catalysts/datasets/oc22.html
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+ ### License
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+ CC-BY-4.0
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+ ### Number of unique molecular configurations
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+ 7861269
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+ ### Number of atoms
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+ 633950726
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+ ### Elements included
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+ 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
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+ ### Properties included
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+ energy, atomic forces, cauchy stress
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+ <br>
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+ <hr>
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+
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+ # Usage
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+ - `ds.parquet` : Aggregated dataset information.
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+ - `co/` directory: Configuration rows each include a structure, calculated properties, and metadata.
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+ - `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.
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+ - `cs_co_map/` directory : The mapping of configurations to configuration sets (if defined).
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+ <br>
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+ #### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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+ - [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet)
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+ - [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema)
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+ - [Configuration schema](https://materials.colabfit.org/docs/configuration_schema)
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+ - [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema)
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+ - [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema)
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