---
configs:
- config_name: default
  data_files: "co/*.parquet"
- config_name: info
  data_files: "ds.parquet"
license: mit
tags:
- molecular dynamics
- mlip
- interatomic potential
pretty_name: ComBat
---
### <details><summary>Cite this dataset </summary>Atwi, R., Bliss, M., Makeev, M., and Rajput, N. N. _ComBat_. ColabFit, 2023. https://doi.org/10.60732/682b12b1</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_xs942mj0c3dx_0  
#### Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.  
https://materials.colabfit.org
<br><hr>  
# Dataset  Name  
ComBat  
### Description  
DFT-optimized geometries and properties for Li-S electrolytes. These make up the Computational Database for Li-S Batteries (ComBat), calculated using Gaussian 16 at the B3LYP/6-31+G* level of theory.  
### Dataset authors  
Rasha Atwi, Matthew Bliss, Maxim Makeev, Nav Nidhi Rajput  
### Publication  
https://doi.org/10.1038/s41598-022-20009-w  
### Original data link  
https://github.com/rashatwi/combat/  
### License  
MIT  
### Number of unique molecular configurations  
174  
### Number of atoms  
4719  
### Elements included  
C, F, H, Li, 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)