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

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Authors
Reinhardt, Aleks
Cheng, Bingqing
Publication Date
2020-12-15
Type
Dataset
Metadata
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Citation
Reinhardt, A., & Cheng, B. (2020). Research data supporting 'Quantum-mechanical exploration of the phase diagram of water' [Dataset]. https://doi.org/10.17863/CAM.62110
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.
Format
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
Relationships
Publication Reference: https://doi.org/10.1038/s41467-020-20821-whttps://www.repository.cam.ac.uk/handle/1810/315507https://www.repository.cam.ac.uk/handle/1810/316726
Sponsorship
EPSRC (EP/P020259/1)
Identifiers
This record's DOI: https://doi.org/10.17863/CAM.62110

Rights
Attribution 4.0 International, Attribution 4.0 International
Licence URL: http://creativecommons.org/licenses/by/4.0/http://creativecommons.org/licenses/by/4.0/

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