Research data supporting 'Quantum-mechanical exploration of the phase diagram of water'
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Authors
Reinhardt, Aleks
Cheng, Bingqing
Publication Date
2020-12-15Type
Dataset
Metadata
Show full item recordCitation
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
Sponsorship
Engineering and Physical Sciences Research Council (EP/P020259/1)
Identifiers
This record's DOI: https://doi.org/10.17863/CAM.62110
Rights
Attribution 4.0 International (CC BY 4.0)
Licence URL: https://creativecommons.org/licenses/by/4.0/
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IRUS guide.