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- W3037183751 abstract "We investigate the structural similarities between liquid water and 53 ices, including 20 knowncrystalline phases. We base such similarity comparison on the local environments that consist of atoms within a certain cutoff radius of a central atom. We reveal that liquid water explores the localenvironments of the diverse ice phases, by directly comparing the environments in these phases using general atomic descriptors, and also by demonstrating that a machine-learning potential trained on liquid water alone can predict the densities, the lattice energies, and vibrational properties of theices. The finding that the local environments characterising the different ice phases are found in water sheds light on water phase behaviors, and rationalizes the transferability of water models between different phases." @default.
- W3037183751 created "2020-07-02" @default.
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- W3037183751 date "2020-06-23" @default.
- W3037183751 modified "2023-09-27" @default.
- W3037183751 title "Extracting ice phases from liquid water: why a machine-learning water model generalizes so well" @default.
- W3037183751 hasPublicationYear "2020" @default.
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