What methods and tools are used for building models of grain boundaries?
I mean initial models that are then optimized using molecular dynamics potentials or a different methods.
When I was involved in such things 10-15 years ago we were writing own codes to generate starting structures. Both big systems that emulated nano-sized policrystals
and small bicrystals to analyze particular boundary types
(I added pictures to clarify what type of things I'm writing about)
I wonder what tools (if any) are used nowadays?