GenIce: Hydrogen-Disordered Ice Generator

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

GenIce is an efficient and user-friendly tool to generate hydrogen-disordered ice structures. It makes ice and clathrate hydrate structures in various file formats. More than 100 kinds of structures are preset. Users can install their own crystal structures, guest molecules, and file formats as plugins. The algorithm certifies that the generated structures are completely randomized hydrogen-disordered networks obeying the ice rule with zero net polarization.

Original languageEnglish
JournalJournal of Computational Chemistry
Volume39
Issue number1
DOIs
Publication statusAccepted/In press - Jan 5 2018

Keywords

  • Clathrate hydrates
  • Hydrogen-disordered ice
  • Ice polymorphs
  • Lattice generator
  • Zeolite

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

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