Fig. 6 | npj Computational Materials

Fig. 6

From: Fine-grained optimization method for crystal structure prediction

Fig. 6

Acceleration of local optimization for the stable structures and wurtzite structures by using LAQA. Each dot shows how many initial structures were fully optimized before an initial structure by using Greedy and LAQA. Dark blue and green dots show stable structures and wurtzite structures for Ga8As8. The other dots are structures that were not optimized to stable structures and wurtzite structures for Ga8As8. For example, if an initial structure were fully optimized nth and mth using Greedy and LAQA and n = m, then the position of a dot is (n,n) on the diagonal. If n > m, then its position is (n,m) under the diagonal and it means that the optimization for the structure is accelerated by using LAQA compared to Greedy. See main text for orange and black circles, and green squares

Back to article page