fig2

Robust global optimization of atomic structures via a learning loss-informed on-the-fly firefly algorithm

Figure 2. Figure 2. (A) Example of structural matching between Structure A and Structure B during the FA. Structure B is modified using symmetry operations to minimize the RMSD relative to Structure A; (B) Flowchart of structure evolution in the FA. FA: Firefly algorithm; RMSD: root-mean-square deviation.