Research data supporting 'Quantum-mechanical exploration of the phase diagram of water'
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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.
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DFT input files require CP2K. A Mathematica notebook is also included, although the data can be analysed with other tools as well.
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Except where otherwised noted, this item's license is described as Attribution 4.0 International (CC BY 4.0)
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Engineering and Physical Sciences Research Council (EP/P020259/1)