A Neural Network Water Model based on the MB-pol Many-Body Potential

Muniz, Maria, Car, Roberto, Panagiotopoulos, Athanassios, accepted, J. Phys. Chem. B (2023)

The MB-pol many-body potential accurately predicts many properties of water, including cluster, liquid phase and vapor-liquid equilibrium properties, but its high computational cost can make applying it in large-scale simulations quite challenging. In order to address this limitation, we develop a “Deep Potential” neural network (DPMD) model based on the MB-pol potential for water. We find that a DPMD model trained on mostly liquid configurations yields a good description of the bulk liquid phase, but severely underpredicts vapor-liquid coexistence densities. By contrast, adding cluster configurations to the neural network training set leads to good agreement for vapor coexistence densities. Liquid phase densities at supercooled conditions are also represented well, even though they were not included in the training set. These results confirm that neural network models can combine accuracy and transferability, if sufficient attention is given to the construction of a representative training set for the target system.