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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: JARVIS TinNet N |
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--- |
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### <details><summary>Cite this dataset </summary>Wang, S., Pillai, H. S., Wang, S., Achenie, L. E. K., and Xin, H. _JARVIS TinNet N_. ColabFit, 2023. https://doi.org/10.60732/81faec41</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_ffsgl0wufoft_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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JARVIS TinNet N |
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### Description |
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The JARVIS_TinNet dataset is part of the joint automated repository for various integrated simulations (JARVIS) database. This dataset contains configurations from the TinNet-N dataset: a collection assembled to train a machine learning model for the purposes of assisting catalyst design by predicting chemical reactivity of transition-metal surfaces. The adsorption systems contained in this dataset consist of {100}-terminated Pt-based bimetallic surfaces doped with a third element. JARVIS is a set of tools and collected datasets built to meet current materials design challenges. |
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### Dataset authors |
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Shih-Han Wang, Hemanth Somarajan Pillai, Siwen Wang, Luke E. K. Achenie, Hongliang Xin |
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### Publication |
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https://doi.org/10.1038/s41467-021-25639-8 |
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### Original data link |
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https://figshare.com/ndownloader/files/40934285 |
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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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329 |
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### Number of atoms |
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6251 |
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### Elements included |
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Ag, Au, Cd, Co, Cr, Cu, Fe, H, Hf, Ir, Mn, Mo, N, Nb, Ni, O, Os, Pd, Pt, Re, Rh, Ru, Sc, Tc, V, W, Zn |
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### Properties included |
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adsorption energy |
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<br> |
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<hr> |
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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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