Machine Learning Force Fields

[awer...@gmail.com]

Dear All,

Is there any straighforward way of generating machine learning force fields using a CP2K trajectory? I noticed that most of the tools available online use VASP or QUANTUM ESPRESSO. I am looking for a tool which allows me to construct a force field by training on both energy and forces, but the tool needs to be useful for a complete newbie. Any ideas ?

Best wishes,

Ana

[Nicklas Österbacka]

n2p2 implements Behler-Parinello-style neural network potentials. There is also a plugin for the MD package QUIP that implements Bartók's kernel-based Gaussian Approximation Potential.

There are plenty more, but those two should give you something to test things out with and are code-agnostic. You do have to prepare the data set for training, however. Writing a script to do so should not be particularly difficult.

Good luck,

Nicklas

[Mostafa Abedi]

Dear Ana,

I have been working in the fields of machine learning potentials (force fields) for a couple of years. I would be happy to share some of experiences with you. You can contact me via "mostaf...@brown.edu", if you like.

Best,

Mostafa

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