NEP potentials implementation in LAMMPS

LAMMPS LAMMPS Beginners
1

Hello everyone,

I am a new user to LAMMPS and I have a question regarding usig NEP potentials in LAMMPS.

Can we use NEP potentials in LAMMPS or we need to modify the source code for its use in the latest version of LAMMPS?

2

The general rule for LAMMPS is: (not WYSIWYG but) WYSITMIWYG. That is: What You See In The Manual Is What You Got.

If you cannot find anything suitable in the LAMMPS manual, then there may be an implementation in OpenKIM or in one of the many forks that people have created over the years.

3

Yes, you can use Nep potentials in lammps and the creator of NEP bothered to make the interface for it: GitHub - brucefan1983/NEP_CPU: CPU version of NEP