English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

We discuss the identification of experimentally realisable crystalline phases of water to outline and contextualise the diverse building blocks of a computational materials design process. The example of water ice allows us to survey important challenges and to highlight recent steps towards their resolution. Starting with an extensive database-driven computational search for (meta-)stable crystalline phases, we use dimensionality-reduction techniques to visualise and rationalise the configuration space of ice, screen for promising candidates for thermodynamic stability, and, finally, touch upon accurate, predictive determination of relative stabilities. We conclude by highlighting some of the open problems in practical computational materials design.

Identification of synthesisable crystalline phases of water – a prototype for the challenges of computational materials design