Building atomistic models of heterointerfaces with optimal transport

Heterogeneous interfaces underpin technologies from microelectronics to energy conversion and storage, but their configurational complexity precludes exhaustive first-principles screening of interface registries.

Heterogeneous interfaces underpin technologies from microelectronics to energy conversion and storage, but their configurational complexity precludes exhaustive first-principles screening of interface registries. Although data-driven approaches can alleviate this burden, they…