LAMMPS interface

[shyuep]

An interface to LAMMPS for MatGL is needed. This can be done in two ways:

1. Using LAMMPS's experimental python plugin infrastructure. See https://github.com/lanl/hippynn/blob/development/hippynn/interfaces/lammps_interface/mliap_interface.py for an example. This would not be very efficient code but it would be the easiest to finish quickly and allow users to leverage on LAMMPS workflows.
2. Write a C interface to LAMMPS. This was done for the TF version of M3GNet and we can perhaps adapt that implementation.

[jan-janssen]

What about the LAMMPS interface by advancesoftcrop https://github.com/advancesoftcorp/lammps/tree/based-on-lammps_2Jun2022/src/ML-M3GNET ? As far as I can see it is compatible to matgl but internally it still calls python, so the performance is presumably similar to the performance of the ASE interface.

[SmallBearC]

I am also looking forward an interface to LAMMPS. Especially, I need to train multiple models and use the model-devision feature to better sample. I have no better way for instance.

[shyuep]

Yes, the AdvancedSoft interface works. But we are hoping to develop a more universal solution for MatGL itself.

[jan-janssen]

Yes, the AdvancedSoft interface works. But we are hoping to develop a more universal solution for MatGL itself.

As far as I understand it works with LAMMPS input files, but it does not work with LAMMPS as a Python library, right?