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. Author manuscript; available in PMC: 2019 Jun 21.
Published in final edited form as: J Phys Chem Lett. 2018 Jun 4;9(12):3232–3240. doi: 10.1021/acs.jpclett.8b01131

Figure 1.

Figure 1.

Schematic representation of neural network structure for electrostatically embedded water monomer and dimer. {Gi} represents power spectrum of atom i including both QM and MM environment. NNi represents atomic neural network for atom i. ei represents the atomic energy of atom i. E1/2 is the energy of electrostatically embedded water monomer or dimer.