GAP-ML model, training and MD dataset for "A Composition-Transferable Machine Learning Potential for LiCl-KCl Molten Salts Validated by HEXRD"

## Usage Notes

### ML training dataset and potential

1) "POT/"

### MD
1. The full MD trajectory for the thermal conducitivity calculations can be found in "MD_WAVE_METHOD/"

2. All the MD trajectories used for structure factor / CN estimation at multiple composition / temperatures can be foudn in "MD/". The ".tar.gz" file with '.extxyz' trajectory is according to the LiCl-KCl molar fraction followed by the temperature in K units.

3. The "MD/" folder also the log files for two additional compositions (i.e. 30-70, & 80-20) and can be used to verify the density from volume relaxation.

### Misc. Info

Molten LiCl as a system on its own is reported in https://pubs.acs.org/doi/abs/10.1021/acs.jpclett.1c00901

The potential provided in this data deposit does not include any pure LiCl melt training data. Hence should be used with caution at ultra low concentrations of LiCl.