---
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.  
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<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)