The CALYPSO methodology for structure prediction
Tong Qunchao, Lv Jian, Gao Pengyue, Wang Yanchao
       

Energetic distributions of randomly generated structures with and without symmetry constraints for the (a) LJ38 and (b) LJ100 clusters. Energies are shown relative to the global minimum. The LJ potential for a pair of atoms is given by U ij = ε [(r/ r ij ) 12 2(r/ r ij ) 6 ], where ε and r are the pair equilibrium well depth and separation, respectively. The reduced units, i.e., ε = r = 1 are employed throughout. Reprinted from Ref. [49], with the permission of AIP Publishing.