I would like to compute the thermodynamic properties of an alloy using an machine learning potential (MLP), which means using LAMMPS. I would rather not reinvent the wheel if anyone else has made efforts in this direction (I did a quick search of this forum and didn’t find any results).
My question is:
A) Has anyone done this before, is it supported already?
B) If not, would I be able to get some guidance on how to get started? Does it seem like a feasible task to get started on? I would imagine that so long as one can get energies and forces the downstream thermodynamics should be fine to run?
I don’t know think we currently have LAMMPS supported. But you can do “runstruct_vasp -nr” (depending on which command of ATAT you are using) to generate the VASP input files (POSCAR might be the only one you need to use), convert it to the LAMMPS format. After you finish the LAMMPS run, copy the energy/structure or other information you need to the folder > energy/CONTCAR as if you run the VASP.
An example using MLP with ATAT would be: Redirecting.
Hi @Daniel_Marchand, I just stumbled on your post while randomly browsing the forum.
You might get more info on the current state of the machine learning potentials available using LAMMPS directly in the documentation. All the concerned packages are prefixed with the ML keyword with several frameworks available and the ML-IAP package which provides an interface to plug directly PyTorch parametrized models into LAMMPS through the Python interface.
The rest depends on which thermo properties you want to compute and how. Keep in mind that LAMMPS is still a classical modeling simulation package and ML-IAP are here to reproduce forces for time integration based on the local environment. It will then depends on the descriptors used for the model, how it was trained, with which database and which properties were used as a benchmark to validate it. You will obviously get more info in the LAMMPS repository which contains examples and in the literature using such models.
In the directory atat/glue there are a lot of examples for converters to different file formats that you could use for inspiration. If you end up implementing such a converter, I encourage you to share it!