LAMMPS pair style that allows to interface with Python, in order to use ML potentials for forces calculations. The interface is agnostic with respect to the specific Python framework utilized to ...

Using current release of LAMMPS [based-on-lammps_2Aug2023] to leverage MatGL/CUDA. I have my own custom Python3 installation with MatGL and it's dependencies installed. When I build LAMMPS and have it ...