The data file was built with LUNAR: https://github.com/CMMRLab/LUNAR

The math/science behind classII-xe and benchmarking can
be found at: https://doi.org/10.1038/s41524-025-01838-5

The example LAMMPS script was written by Josh Kemppainen,
if you have questions reach out to josh at: jdkemppa@mtu.edu
