I am trying to find the most stable facet for a crystal, but since there are many possible choices, like (1 0 0),(1 1 0),(1 1 1),(2 1 0), etc. My questions is:
I am wondering how should I determine the potential stable facets and then do more precise calculations to verify which one is the most stable facet?
pymatgen
. There's also a great article of checking multiple facets for metal surfaces $\endgroup$