ML training dataset and potential
The full MD trajectory for the thermal conducitivity calculations can be found in "MD_WAVE_METHOD/"
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.
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.
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.