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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: COLL validation |
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--- |
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### <details><summary>Cite this dataset </summary>Gasteiger, J., Giri, S., Margraf, J. T., and Günnemann, S. _COLL validation_. ColabFit, 2023. https://doi.org/10.60732/a1ccb643</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_1y25o4zvyfm0_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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COLL validation |
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### Description |
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Validation set from COLL. Consists of configurations taken from molecular collisions of different small organic molecules. Energies and forces for 140,000 random snapshots taken from these trajectories were recomputed with density functional theory (DFT). These calculations were performed with the revPBE functional and def2-TZVP basis, including D3 dispersion corrections |
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### Dataset authors |
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Johannes Gasteiger, Shankari Giri, Johannes T. Margraf, Stephan Günnemann |
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### Publication |
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https://doi.org/10.48550/arXiv.2011.14115 |
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### Original data link |
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https://doi.org/10.6084/m9.figshare.13289165.v1 |
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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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9999 |
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### Number of atoms |
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101829 |
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### Elements included |
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C, H, O |
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### Properties included |
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energy, atomization energy, atomic forces |
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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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