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
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