Scripts to convert VASP OUTCAR to Allegro input

[Babuji-ph21d300]

Dear Team,

Thanks a lot for the Allegro software and making it opensource. I recently came across your article on Allegro while looking for machine learned potentials (MLP). I had the experience of using invariant MLPs (e.g. AENET). I came across some scripts on the web that convert OUTCAR to input data for aenet. I want to know if such scripts are available to directly convert OUTCAR to allegro input

I need some help in converting the VASP output files like OUTCAR to Allegro input files. I saw extensions like .extxyz and .npz and I don't know how these are different from simple .xyz extension files for atomic positions and lattice.

In my naive understanding, I'm assuming all we need a folder where

1. OUTCAR file which will be converted to allegro input file(s)
2. A '.yaml' file mentioning our requirements in the model training etc..
3. A submission script (in case of a compute cluster) to a GPU, containing a path to allegro location

After the job finishes, the Allegro model generates a .pth file which can directly used as a forcefield in lammps (provided allegro and lammps are patched) and run NVT simulations or any other simulations of interest.

I have seen the silicon trajectory file shared in collab, which has other data than coordinates and total energy, like lattice, properties, stress and free energies. Can I just get away wid the lattice and atomic positions as in a XDATCAR/.xyz file, along with energy mentioned at each time step?

If yes, is there any script for converting the OUTCAR to the .xyz ?

Being new to this, I see that there are lots of gaps in my understanding of the allegro project and its application. Thanks a lot for your time and I highly appreciate any leads/suggestions. Have a nice day : )

[Linux-cpp-lisp]

Hi @Babuji-ph21d300 ,

Thanks for your interest in Allegro!

Yes, your description of the workflow sounds exactly right. Your submission script, adapted to your cluster, will run the appropriate nequip-train command.

Regarding the OUTCAR to extXYZ conversion, please see example and discussion here: https://gist.github.com/simonbatzner/c2b05d38789b67f6fe5d3c75a4f2223d