Fig. 5 | npj Computational Materials

Fig. 5

From: Fine-grained optimization method for crystal structure prediction

Fig. 5

Reduction result, from using LAQA. a Reduction of total local optimization steps required to find the most stable structure using random search, LAQA, sLAQA, Greedy, and BO. For Ga8As8 (wurtzite) and Ga8As8 (both), the average steps are shown to find a wurtzite structure and at least one of both stable and wurtzite structures, respectively. b Frequency distribution of number of trials required to find the stable structure and a wurtzite structure with random search, LAQA, and sLAQA for Si8, Si16, Na8Cl8, Na16Cl16, Y2Co17, Al4O6, and Ga8As8

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