Research data supporting 'Quantum-mechanical exploration of the phase diagram of water'
MetadataShow full item record
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
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.
DFT input files require CP2K. A Mathematica notebook is also included, although the data can be analysed with other tools as well.
water, ice, phase diagram, machine learning, DFT, polymorphism
Engineering and Physical Sciences Research Council (EP/P020259/1)
This record's DOI: https://doi.org/10.17863/CAM.62110
Attribution 4.0 International (CC BY 4.0)
Licence URL: https://creativecommons.org/licenses/by/4.0/