Structure prediction of epitaxial inorganic interfaces by lattice and surface matching with Ogre

We present a new version of the Ogre open source Python package with capability to perform structure prediction epitaxial inorganic interfaces by lattice and surface matching. In matching step scan over combinations substrate film Miller indices is performed identify domain-matched lowest mismatch. Subsequently, conducted Bayesian optimization find optimal interfacial distance in-plane registry between film. For objective function, geometric score function proposed, based on overlap empty space atomic spheres at interface. The reproduces results density functional theory (DFT) fraction computational cost. optimized are pre-ranked using similarity environment interface bulk environment. Final ranking top candidate structures DFT. streamlines DFT calculations energies electronic properties automating construction models. application demonstrated for two interest quantum computing spintronics, Al/InAs Fe/InSb.