| --- |
| configs: |
| - config_name: default |
| data_files: "co/*.parquet" |
| - config_name: info |
| data_files: "ds.parquet" |
| license: gpl-3.0 |
| tags: |
| - molecular dynamics |
| - mlip |
| - interatomic potential |
| pretty_name: GFN-xTB JCIM 2021 |
| --- |
| ### <details><summary>Cite this dataset </summary>Komissarov, L., and Verstraelen, T. _GFN-xTB JCIM 2021_. ColabFit, 2023. https://doi.org/10.60732/029be1b1</details> |
| #### This dataset has been curated and formatted for the ColabFit Exchange |
| #### This dataset is also available on the ColabFit Exchange: |
| https://materials.colabfit.org/id/DS_0x8ozlt9g3y5_0 |
| #### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more. |
| https://materials.colabfit.org |
| <br><hr> |
| # Dataset Name |
| GFN-xTB JCIM 2021 |
| ### Description |
| 10,000 configurations of organosilicon compounds with energies predicted by an improved GFN-xTB Hamiltonian parameterization, using revPBE. |
| ### Dataset authors |
| Leonid Komissarov, Toon Verstraelen |
| ### Publication |
| https://doi.org/10.1021/acs.jcim.1c01170 |
| ### Original data link |
| https://doi.org/10.24435/materialscloud:14-4m |
| ### License |
| GPL-3.0 |
| ### Number of unique molecular configurations |
| 157348 |
| ### Number of atoms |
| 4021653 |
| ### Elements included |
| Br, C, Cl, F, H, N, O, P, S, Si |
| ### Properties included |
| energy |
| <br> |
| <hr> |
|
|
| # Usage |
| - `ds.parquet` : Aggregated dataset information. |
| - `co/` directory: Configuration rows each include a structure, calculated properties, and metadata. |
| - `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. |
| - `cs_co_map/` directory : The mapping of configurations to configuration sets (if defined). |
| <br> |
| #### ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files: |
| - [Parquet parsing: example code](https://materials.colabfit.org/docs/how_to_use_parquet) |
| - [Dataset info schema](https://materials.colabfit.org/docs/dataset_schema) |
| - [Configuration schema](https://materials.colabfit.org/docs/configuration_schema) |
| - [Configuration set schema](https://materials.colabfit.org/docs/configuration_set_schema) |
| - [Configuration set to configuration mapping schema](https://materials.colabfit.org/docs/cs_co_mapping_schema) |
|
|
