[lammps-users] sGDML with LAMMPS


We want to perform a MD simulation in LAMMPS using a sGDML model. We saw that a particular command is available for GAP potential. so, is there any command to interface sGDML model with lammps? We also tried to interface a sGDML model with lammps using python script( example given in lammps/examples/COUPLE/python). But in doing that, we are not able to update the energy values in the lammps variable.

It will be a great help if I get any reply on this.

What is available in LAMMPS is documented in the manual. There is no mention of this model anywhere, thus no direct support (at least not in the official LAMMPS distribution). The closest is the integration of pytorch based models in the MLIAP package framework that was added recently in the development version and will be included in the next patch release.

Thanks for sharing the information.