lammps/examples/PACKAGES/pod/InP

POD example for InP

We will fit a potential to the InP training data in the XYZ directory, which houses .xyz files

Please download the training data from the repo

Fit POD with

lmp -in InP_fit.pod

This creates InP_coefficients.pod for the linear model, which we can use to run MD with

lmp -in InP_mdrun.pod