NNPs.tar (640 kB)
How van der Waals interactions determine the unique properties of water
dataset
posted on 2015-08-04, 13:22 authored by Tobias MorawietzTobias Morawietz, Andreas Singraber, Christoph Dellago, Jörg BehlerParameter sets for neural network potentials (NNPs) for bulk water based on BLYP and RPBE density-functionals with and without van der Waals (vdW) corrections.
These files represent supplementary material for the manuscript:
'How van der Waals interactions determine the properties of water' by
Tobias Morawietz, Andreas Singraber, Christoph Dellago, and Jörg Behler
Electronic Mail:
tobias.morawietz@theochem.ruhr-uni-bochum.de
joerg.behler@theochem.ruhr-uni-bochum.de