Can MACE be used to study charged defects?

[dominicvarghese]

Hi everyone,

I wanted to ask about modelling systems with charged defects, such as O vacancies, in perovskites. How would the charge be adjusted in the relaxation cases? Will the foundational models already have them included or do we have to fine-tune model by doing some DFT calculations with these charged defects?

Thanks
Dominic