In total, approximately 3000 exploratory CMA-ES runs were performed on various system sizes and founder structures. For each founder, runs were started for different random seeds to leverage the stochasticity of the method. Population sizes were varied between λ ∈ {25, 35, 50, 100}, with the choice of step size σ depending on symmetry. Whenever mirror symmetry was enforced, σ (0) was capped at 0.35 Å, while evolutionary searches without symmetry were performed for step sizes up to 0.5 Å. The lower limit for σ (0) was 0.1 Å for all cases.