A structure search method includes: sequentially arranging, by a computer, n compound groups at each lattice point, of a plurality of lattice points, of a three-dimensional lattice space to create a three-dimensional structure of a compound in the three-dimensional lattice space, the n compound groups being coupled to each other in the compound; and calculating a minimum energy of an Ising model by performing a ground state search using an annealing method on the Ising model transformed based on constraint conditions for each of the lattice points, the constraint conditions including: a first constraint that each of the n compound groups is arranged at only one lattice point; a second constraint that the n compound groups do not overlap with each other at each of the lattice points; and a third constraint that relates to coupling of the n compound groups and increases energy of the Ising model calculated when the constraint is not satisfied.