Fig. 2: Average population energy as a function of the number of fitness-function evaluations.
From: Evolutionary computing and machine learning for discovering of low-energy defect configurations
Calculations were done at the LDA level for the Sii defect. The zero of the energy is set to the ground state configuration for this defect (H). The maximum and minimum energies for each generation are also shown. Black: initial parameters: cn = 4 Å, cr = 10 Å, σ(0) = 0.08 Å and \({c}_{\alpha }^{(0)}=0.3\) Å2 eV−1. Red: initial parameters: cn = 5 Å, cr = 25 Å, σ(0) = 0.15 Å and \({c}_{\alpha }^{(0)}=0.05\) Å2 eV−1. The dotted lines represent the calculations needed to relax the converged solution to the equilibrium configuration using gradient-based optimization.
