Run sampling with LAMMPS: After the input files are generated, the 'LAMMPS_ensemble' method embedded in the driver script is invoked to launch ensembles of MD simulations corresponding to the total number of compositions defined in the input. Each of the MD simulations (and subsequent steps) are allocated a dedicated computing resource to run sampling for compositions concurrently. Since there are three compositions used in the present example, three compute nodes are allocated with an additional compute node for database task. Further details are provided in driver submission bash script along with documentation listed in the GitHub. In our prior studies for LiCl-KCl, the RIM based MD sampling was performed at 2100 K. With the OPLS-based MD sampling used for all potential generation in this study, the temperature was further elevated to 5000K.