QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: nils.holle on April 9, 2024, 17:43

Title: Local energy in MTP calculation
Post by: nils.holle on April 9, 2024, 17:43

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!

Title: Re: Local energy in MTP calculation
Post by: Julian Schneider on April 15, 2024, 14:20

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

Title: Re: Local energy in MTP calculation
Post by: nils.holle on April 16, 2024, 18:14

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

Title: Re: Local energy in MTP calculation
Post by: nils.holle on September 3, 2024, 07:09

Hi Julian,

Are there any news on this topic? We are still very much interested in using this feature.

Best regards,
Nils