Closed
Description
Already ase interface exists for this potential in python packages along with training.
See for example :
PyNEP
calorine
So, it should be easy to add it to our workflow as well, without much effort on the coding side, I feel.
Some recent publication on this potential : General-purpose machine-learned potential for 16 elemental metals and their alloys
Authors have already shown applicability for harmonic phonons and MD simulations. I feel it could fit nicely in our package.
Any thoughts on this @JaGeo, @vlderinger, @QuantumChemist ,@YuanbinLiu?
Also, I won't prioritize this as of now. It is not necessary to add it for the initial release.
I just wanted to add it as a note here so I don't forget it 😄