Fig. 3: LCE model for 2VaTh + 4VaO vacancy cluster.
From: Machine learning potential assisted exploration of complex defect potential energy surfaces
a Direct comparisons between MLIP calculated and LCE predicted total binding energies of all 151 configurations of the 2VaTh + 4VaO cluster. The solid line represents perfect agreement between the two methods. b The interaction energies of pair and triplet figures plotted as a function of their sizes. The GS and low-energy metastable configurations of 2VaTh + 4VaO are shown as insets in (a), where Th atoms, O atoms, Th vacancies, and O vacancies are represented by green, red, yellow, and blue spheres, respectively.
