Fig. 2: Performance and cost analysis of low-energy structure prediction.
From: Accelerating structure relaxation in chemically disordered materials with a chemistry-driven model
a Receiver operating characteristic curve for low energy configurations prediction. It displays the ability of electrostatic energy (elec), single-point energy (sp), and SBA calculations to classify stable structures when applied to initial structures. The x-axis is the fraction of unstable structures classified as stable. The y-axis is the fraction of stable structures classified as stable. The area under curve (AUC) is also shown for all methods. b Sampling cost for screening low-energy structures in different methods. Total-cost (gray-blue bar) is the overall cost to screen target low-energy structures, while Waste-cost (gray-orange bar) represents the extra computational expense incurred due to inaccuracies in different methods.
