Datasets:

colabfit
/

ComBat

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

Cite this dataset
Atwi, R., Bliss, M., Makeev, M., and Rajput, N. N. ComBat. ColabFit, 2023. https://doi.org/10.60732/682b12b1

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

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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

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).

Cite this dataset Atwi, R., Bliss, M., Makeev, M., and Rajput, N. N. ComBat. ColabFit, 2023. https://doi.org/10.60732/682b12b1