/water-nnp

Interatomic potential development for bulk liquid water using high-dimensional neutral network.

Primary LanguagePythonGNU General Public License v3.0GPL-3.0

Water Neural Network Potential

This repo presents the interatomic potential development for a bulk water using high-dimensional neural network potential (HDNNP) as implemented in the RuNNer code and the N2N2 C++ library interfaced with LAMMPS package.