GenIce: Hydrogen-Disordered Ice Generator

Masakazu Matsumoto, Takuma Yagasaki, Hideki Tanaka

    Research output: Contribution to journalArticlepeer-review

    52 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

    Fingerprint

    Dive into the research topics of 'GenIce: Hydrogen-Disordered Ice Generator'. Together they form a unique fingerprint.

    Cite this