My Community

Hi VASP Community,

Is there anyway by which we can export the Machine Learning Force Field(ML-FF) generated by VASP ML module to be used as a force fields in 3rd party MD package i.e. LAMMPS, AMBER etc.
If there is no direct way, could ASE[1] can be use to wrap external MD package with VASP's ML FF files.

Thank you.

[1]
https://wiki.fysik.dtu.dk/ase/

At the moment there is no way to run the force field in any other MD program. In principle a separate interface has to be written to every program separately.
We are currently working on an interface for LAMMPS, but it will take some time since LAMMPS enforces very different parallelization schemes.

Hi there,

Any update on this? Can ML_FF now be interfaced with LAMMPS?

Thank you,
Kiran

We are working on a rewrite of the code in C++. This will be used for the interfacing.
Unfortunately it will still take a while until the interface is ready.

Hi there,

I really need the interface with Lammps soon. Sorry for asking so frequently. Would you mind sharing the current C++ version on GitHub?

Thanks!

Unfortunately our C++ code is not finished. We are working strongly on the interfacing. The interface itself is easy, so in principle as soon as the C++ is done the interface is ready.

Hello,

Has there been any update on this? Can ML_FF now be interfaced with LAMMPS?

Thank you,
Elizabeth

We are still not finished with the C++ code. We will anounce it as soon as it is ready and will possibly have a separate realease for it.