I’ve been looking through the pymatgen interface generation docs, and I can’t quite figure out a routine that’ll do what I want. Specifically, I want to come up with in-plane supercells for two different structures that will produce a cell whose periodicity is compatible with an interface of a known orientation relationship. I.e. I know the full alignment of the lattices and the habit plane (e.g. Kurdjumov-Sachs, the first example here), and I just want to know what in-plane duplication of the two phase surface cells will allow me to match the them with minimal strain in the combined supercell. Note that I’m targeting interatomic potential simulations, so ideally I’d like something that could produce a large cell without taking forever (which a naive enumeration and matching could have trouble with).
Is that possible in pymatgen? I see more general things, where it can check different orientations, etc, or just do the strain, but I can’t figure out if any of those will actually do what I need.