Review on Machine Learning Accelerated Crystal Structure Prediction

Crystal structure prediction is a powerful theoretical simulation tool, which can determine the crystal structure of materials with the given information of chemical composition. However, its application is severely limited due to the highly computational cost. In recent years, the state-of-art machine learning methods reveal a promising prospect in accelerating the conventional scientific computing, thus introducing the methods into the crystal structure prediction. This review briefly introduced recent progress on the application of machine learning for the crystal structure prediction. Two aspects were discussed, i.e., accelerating the energy evaluation and enhancing the potential energy surface sampling. In addition, some insights into the future development in this aspect were also suggested.