Neural-network-backed evolutionary search for SrTiO<sub>3</sub>(110) surface reconstructions
Ralf Wanzenböck, Marco Arrigoni, Sebastian Bichelmaier, Florian Buchner, Jesús Carrete, Georg K. H. Madsen
Abstract
(110) 4×1 overlayer structures and performing CMA-ES runs on 3×1, 4×1 and 5×1 overlayers, we verify the transferability of the NNFF. The speedup due to the surrogate model allows taking advantage of the stochastic nature of the CMA-ES to perform exhaustive sets of explorations and identify both known and new low-energy reconstructions.
Topics & Concepts
Artificial neural networkSurface (topology)Computer scienceEvolutionary biologyArtificial intelligenceBiologyMathematicsGeometryElectronic and Structural Properties of OxidesMachine Learning in Materials ScienceAdvanced X-ray and CT Imaging