Research data supporting 'Quantum-mechanical exploration of the phase diagram of water'
Repository URI
Repository DOI
Change log
Authors
Reinhardt, Aleks
Cheng, Bingqing
Description
We provide DFT input files, example ice configurations studied, a Mathematica notebook used to collate the results, and numerical results of the free-energy computations.
Version
Software / Usage instructions
DFT input files require CP2K. A Mathematica notebook is also included, although the data can be analysed with other tools as well.
Keywords
water, ice, phase diagram, machine learning, DFT, polymorphism
Publisher
Sponsorship
Engineering and Physical Sciences Research Council (EP/P020259/1)