A coarse-grained deep neural network model for liquid water
A coarse-grained deep neural network model for liquid water
We introduce a coarse-grained deep neural network (CG-DNN) model 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 the molecular forces of water, within 0.9 meV/molecule and …