search

ACEsuit / ACEpotentials.jl

Machine Learning Interatomic Potentials with the Atomic Cluster Expansion
MIT License
46 stars 12 forks source link

WIP: Trace #233

Open cortner opened 1 month ago

cortner commented 1 month ago

This PR will implement the symmetric (and time permitting also the non-symmetric) trace models.

NB It branches off from #232 , so that will have to be merged first.

cortner commented 1 month ago

CC @wcwitt I didn't manage to finish tonight, but I may be able to finish it by end the of the week. Of course, getting a crappy first sketch is not hard. Making it work on real problems and real datasets will be the challenge...

cortner commented 1 month ago

First draft ready, and could actually already be tried out. non-symmetric version still to be added.