Messages

1

General Questions and Answers / Re: Local energy in MTP calculation

« 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

2

General Questions and Answers / Local energy in MTP calculation

« 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!