1. State Key Laboratory of Structural Chemistry, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, 350002 Fuzhou, Fujian, China
2. University of Chinese Academy of Sciences, 100049 Beijing, China
3. Department of Chemical and Biological Engineering, Department of Mathematics, The Hong Kong University of Science and Technology, Kowloon, Hong Kong
4. Department of Mathematics, Department of Chemical and Biological Engineering, The Hong Kong University of Science and Technology, Kowloon, Hong Kong
5. Computer Science Program, Computer, Electrical and Mathematical Sciences and Engineering (CEMSE) Division, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Kingdom of Saudi Arabia
6. KAUST Computational Bioscience Research Center (CBRC), King Abdullah University of Science and Technology, Thuwal 23955-6900, Kingdom of Saudi Arabia
7. Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, 361005 Fujian, China