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materialsvirtuallab
LAMMPS interface
An interface to LAMMPS for MatGL is needed. This can be done in two ways:
- 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.
- Write a C interface to LAMMPS. This was done for the TF version of M3GNet and we can perhaps adapt that implementation.
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.
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.
Yes, the AdvancedSoft interface works. But we are hoping to develop a more universal solution for MatGL itself.
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?
Hello, this web page can't open https://github.com/advancesoftcorp/lammps/tree/based-on-lammps_2Jun2022/src/ML-M3GNET. Can you provide other downloading methods
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.
