Fig. 6: Comparing time efficiency and convergence rate in structural optimization with DFT structure optimization.
From: Accelerating structure relaxation in chemically disordered materials with a chemistry-driven model
a Time cost improvement of each configuration after SBA relaxation. Time cost improvement refers to the savings in computational resources compared to DFT structure optimization. b The comparison of structural optimization convergence rates. The left y-axis stands for ionic steps and right y-axis is time cost of DFT relaxation (gray-purple bar) and SBA-relaxed relaxation (gray-orange bar).
