Local energy in MTP calculation

[nils.holle]

Hello, in principle, machine-learned potentials can deliver site energies, i.e. the total energy can be written as a sum of atomic energies. Is it also possible using the TremoloX calculator to calculate energies of single atoms in a larger system? Thanks!

[Julian Schneider]

Hi Nils,

You are correct that ML-FFs are commonly based on the assumption that the total energy is a sum of the energies of each atomic environment.
Unfortunately, we currently do not support atomic energy as an analysis quantity that can be extracted from the calculation.
In order to make a better decision if we should support this analysis in the future, could you maybe give us more input into the application for which you would like to use it?

Best regards,
Julian

[nils.holle]

Hi Julian,

Thank you for your reply. We would like to observe local relaxation events in glasses, which should become a much easier tasks if local atomic energies are known.
I think this alone is a very general idea, but I could also imagine many other use cases.

Best regards,
Nils