Fig. 2. Superlattice structure prediction optimizing elastic energies.

a, b (Top view) Diagonal stiffness tensor components C₁₁ and C₂₂ of primitive MoSe₂ and ZrTe₃ unit cells in Voigt notation. c, d (Top view) ZrTe₃ layer of two candidate MoSe₂/ZrTe₃ supercells with the same number of atoms and average strain ${\epsilon }_{av}^{{\text{ZrTe}}_3}$. The solid black boxes denote the strained ZrTe₃ unit cells and the dashed red boxes are the original unstrained primitive cells. e Average strain values ε_av of the MoSe₂/ZrTe₃ interfaces in Cells 1 and 2. f Elastic energies E_el of the interfaces. Source data are provided as a Source Data file.