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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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- config_name: configuration_sets |
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data_files: "cs/*.parquet" |
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- config_name: config_set_mapping |
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data_files: "cs_co_map/*.parquet" |
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license: gpl-2.0 |
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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: InP JPCA2020 |
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--- |
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### <details><summary>Cite this dataset </summary>Cusentino, M. A., Wood, M. A., and Thompson, A. P. _InP JPCA2020_. ColabFit, 2023. https://doi.org/10.60732/50cc0906</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_03ph25s4yepy_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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InP JPCA2020 |
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### Description |
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This data set was used to generate a multi-element linear SNAP potential for InP, as published in Cusentino, M. A. et. al, J. Chem. Phys. (2020). Intended to produce an interatomic potential for indium phosphide capable of capturing high-energy defects that result from radiation damage cascades. |
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### Dataset authors |
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Mary Alice Cusentino, Mitchell A. Wood, Aidan P. Thompson |
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### Publication |
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https://doi.org/10.1021/acs.jpca.0c02450 |
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### Original data link |
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https://github.com/FitSNAP/FitSNAP/tree/master/examples/InP_JPCA2020 |
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### License |
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GPL-2.0 |
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### Number of unique molecular configurations |
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1802 |
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### Number of atoms |
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106761 |
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### Elements included |
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In, P |
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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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# 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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