Algebraic Graph-Based Machine Learning Model for Li-Cluster Prediction.

In cluster research, determining the ground-state structure of medium-sized clusters is hindered by a large number of local minimum on potential energy surfaces. The global optimization heuristic algorithm is time-consuming due to the use of DFT to determine the relative size of the cluster energy. Although machine learning (ML) is proved to be a promising way to reduce the DFT computational costs, a suitable method to represent clusters as input vectors is one of the bottlenecks in the application of ML to cluster research. In this work, we proposed a multiscale weighted spectral subgraph (MWSS) as an effective low-dimension representation of clusters and build an MWSS-based ML model to discover the structure-energy relationships in lithium clusters. We combine this model with the particle swarm optimization algorithm and DFT calculations to search for globally stable structures of clusters. We have successfully predicted the ground-state structure of Li.