Fig. 5. SrTiO3(110) 3×1, 4×1 and 5×1 reconstruction overlayers identified by performing sets of NNFF-backed CMA-ES runs and further refined by two subsequent optimizations, driven by the NNFFs and GPAW. All structures show corner-sharing TiO4 tetrahedra in different arrangements of six-, eight-, ten- or twelve-membered rings. For each of the system sizes the calculated energy minimum is set to zero. Structures (a), (e) and (g) reproduce overlayers in agreement with literature.2 The energies shown were evaluated using GPAW and offset to the computational minimum per reconstruction.
