Research data supporting 'Quantum-mechanical exploration of the phase diagram of water'

dc.contributor.author	Reinhardt, Aleks
dc.contributor.author	Cheng, Bingqing
dc.date.accessioned	2020-12-15T12:09:52Z
dc.date.available	2020-12-15T12:09:52Z
dc.identifier.uri	https://www.repository.cam.ac.uk/handle/1810/315122
dc.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.
dc.format	DFT input files require CP2K. A Mathematica notebook is also included, although the data can be analysed with other tools as well.
dc.rights	Attribution 4.0 International (CC BY 4.0)
dc.rights.uri	https://creativecommons.org/licenses/by/4.0/
dc.subject	water
dc.subject	ice
dc.subject	phase diagram
dc.subject	machine learning
dc.subject	DFT
dc.subject	polymorphism
dc.title	Research data supporting 'Quantum-mechanical exploration of the phase diagram of water'
dc.type	Dataset
dc.identifier.doi	10.17863/CAM.62110
rioxxterms.licenseref.uri	https://creativecommons.org/licenses/by/4.0/
dcterms.format	All files are in plain text.
rioxxterms.type	Other
pubs.funder-project-id	Engineering and Physical Sciences Research Council (EP/P020259/1)
datacite.issupplementto.doi	10.1038/s41467-020-20821-w
datacite.issupplementto.url	https://www.repository.cam.ac.uk/handle/1810/315507
datacite.issupplementto.url	https://www.repository.cam.ac.uk/handle/1810/316726

Except where otherwise noted, this item's licence is described as Attribution 4.0 International (CC BY 4.0)