Hello everyone,
I have recently developed a Machine learned interatomic potential including the BEC ( qNEP ) in GPUMD software and I want to perform GreenKubo calculations and many more different simulations under the application of electric field.
For a simple NEP model, we have NEP-CPU-LAMMPS interface but it mentions that qNEP cannot be used in that CPU-LAMMPS interface.
So I am not being able to use that potential in LAMMPS.
Is there anyone who have made it work in LAMMPS?
If not, I would like to get a simulation script in GPUMD itself to perform GK under application of electric field. Also a brief description of how the model.xyz file should be for this purpose.
Any help or assistance in this regards would be greatly appreciated.
Thank you!