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README.md

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----
-configs:
-- config_name: default
-  data_files: "main/*.parquet"
-license: mit
-tags:
-- molecular dynamics
-- mlip
-- interatomic potential
-pretty_name: ComBat
----
-### Cite this dataset  
-Atwi, R., Bliss, M., Makeev, M., and Rajput, N. N. _ComBat_. ColabFit, 2023. https://doi.org/10.60732/682b12b1
-  ### View on the ColabFit Exchange  
-https://materials.colabfit.org/id/DS_xs942mj0c3dx_0  
-# 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.  
-<br>Additional details stored in dataset columns prepended with "dataset_".  
-### 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  
-230  
-### Number of atoms  
-5662  
-### Elements included  
-C, F, H, Li, N, O, S, P, Si  
-### Properties included  
-energy, atomic forces, cauchy stress