We performed replica-exchange molecular dynamics (REMD) simulations for self-assembly of an M12L24 spherical complex that consists of 12 palladium ions (M) and 24 bent ligands (L). We found two metal-ligand frameworks with polyhedral structure were mainly observed with almost equal probability. One of the two frameworks, which has the lowest potential energy, has the same symmetry, T-d, as the framework determined by the X-ray crystallographic analysis. The other framework, which has a slightly higher probability, has a different symmetry, C-3v. The latter framework is less likely to be observed experimentally than the former because of the difficulty in crystallization.