BoltzmaNN: Predicting effective pair potentials and equations of state using neural networks

Abstract

Neural networks (NNs) are employed to predict equations of state from a given isotropic pair potential using the virial expansion of the pressure. The NNs are trained with data from molecular dynamics simulations of monoatomic gases and liquids, sampled in the $NVT$ ensemble at various densities. We find that the NNs provide much more accurate results compared to the analytic low-density limit estimate of the second virial coefficient. Further, we design and train NNs for computing (effective) pair potentials from radial pair distribution functions, $g(r)$, a task which is often performed for inverse design and coarse-graining. Providing the NNs with additional information on the forces greatly improves the accuracy of the predictions, since more correlations are taken into account; the predicted potentials become smoother, are significantly closer to the target potentials, and are more transferable as a result.