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
This record's DOI: https://doi.org/10.17863/CAM.62110