Does free enery perturbation can be applied to the system described by deep learning potential model?

LAMMPS LAMMPS Development
1

Dear Lammps developers.
I learned that free energy perturbation has been integrated within the scheme of lammps. Some machine learning potentials, such as deep potentials, eann, mace, etc. I wonder does fep can be applied to systems described by machine learning potentials.
Best wishes,
Peng

2

That depends on how the corresponding potentials are implemented and whether they export a parameter that can be perturbed and gradually turned on/off. For potentials included in the LAMMPS distribution a list of supported styles is listed on the fix adapt/fep manual page. You can also check the fix adapt page, but fix adapt/fep does not support “global” parameters.

For pair styles that are maintained outside of the LAMMPS distribution, the chances are small.

3

Thanks for your reply.
I see that EAM potential and snap can be perturbed.