MACE interface for fortran code

[vijaymocherla]

Hi,

I'm trying to use MACE potentials for some semiclassical dynamics calculations. For this, I would like to make function calls from a fortran code to get the forces on atoms. Can someone suggest an efficient way to write an interface for MACE with an existing for Fortran code.

[gabor1]

MACE can be called from lammps, which is a c++ code, so your best bet is to go via lammpslib. once you are able to call an arbitrary lammps potential, you can follow the instructions on how to use MACE with lammps.

[vijaymocherla]

Thanks!
If it can be interfaced using C++, I could try to write a header file with iso_c_binding to interface with my code. I did a quick search of ACEsuit/lammps but, couldn't find any relevant pieces of code.

In the worst case, I would have to use system calls from within fortran to evaluate forces for a given configuration. However, I guess that would terribly slow.

[gabor1]

https://mace-docs.readthedocs.io/en/latest/guide/lammps.html

[ilyes319]

I think @stenczelt has a good C++ interface for MACE that is not lammps dependent and could help you.

[vijaymocherla]

@ilyes319 Thanks!
I found the repo:stenczelt/libmace. This is exactly what I was looking for.

@stenczelt I just had a quick look at src/fortran and examples. I am guessing, if I compile the latest release of libmace and link it in my make file, I should be able to evaluate forces as shown in examples?

  call calc%calculate(.true., N, lattice, pbc, atomic_numbers, abs_pos, total_energy, node_energy, forces, virial)