Crystal structure prediction accelerated by Bayesian optimization

We propose a crystal structure prediction method based on Bayesian optimization. Our method is classified as a selection-type algorithm which is different from evolution-type algorithms such as an evolutionary algorithm and particle swarm optimization. Crystal structure prediction with Bayesian optimization can efficiently select the most stable structure from a large number of candidate structures with a lower number of searching trials using a machine learning technique. Crystal structure prediction using Bayesian optimization combined with random search is applied to known systems such as NaCl and Y₂Co₁₇ to discuss the efficiency of Bayesian optimization. These results demonstrate that Bayesian optimization can significantly reduce the number of searching trials required to find the global minimum structure by 30--40% in comparison with pure random search, which leads to much less computational cost.