A coarse-grained deep neural network model for liquid water

  title={A coarse-grained deep neural network model for liquid water},
  author={Tarak K. Patra and Troy David Loeffler and Henry Chan and Mathew J. Cherukara and Badri Narayanan and Subramanian K.R.S. Sankaranarayanan},
  journal={Applied Physics Letters},
We introduce a coarse-grained deep neural network model (CG-DNN) for liquid water that utilizes 50 rotational and translational invariant coordinates, and is trained exclusively against energies of ~30,000 bulk water configurations. Our CG-DNN potential accurately predicts both the energies and molecular forces of water; within 0.9 meV/molecule and 54 meV/angstrom of a reference (coarse-grained bond-order potential) model. The CG-DNN water model also provides good prediction of several… 

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