DOI: 10.1039/d6cp01444e ISSN: 1463-9076
Active learning-driven global search for neutral gold clusters via neural network potential
Zhengyu Tu, Guanchen Dong, Yuxuan Chen, Qing-an Li, Xiaotong Li, Shan Zhang, Jian Li, Yuanhao Li, Pengfei GuanAn active-learning neural network atomic potential combined with genetic algorithms enables efficient exploration of the complex potential energy surface and accurate prediction of Au nanocluster structures and formation energies.