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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-3.0 |
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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: Si PRX GAP |
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--- |
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### <details><summary>Cite this dataset </summary>Bartók, A. P., Kermode, J., Bernstein, N., and Csányi, G. _Si PRX GAP_. ColabFit, 2023. https://doi.org/10.60732/8e9bc5b0</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_u9wd92plbetq_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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Si PRX GAP |
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### Description |
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The original DFT training data for the general-purpose silicon interatomic potential described in the associated publication. The kinds of configuration that we include are chosen using intuition and past experience to guide what needs to be included to obtain good coverage pertaining to a range of properties. |
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### Dataset authors |
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Albert P. Bartók, James Kermode, Noam Bernstein, Gábor Csányi |
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### Publication |
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https://doi.org/10.1103/PhysRevX.8.041048 |
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### Original data link |
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https://doi.org/10.17863/CAM.65004 |
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### License |
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GPL-3.0 |
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### Number of unique molecular configurations |
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2231 |
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### Number of atoms |
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162365 |
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### Elements included |
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Si |
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### Properties included |
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energy, 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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