4.4 Article

GenIce: Hydrogen-Disordered Ice Generator

期刊

JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 39, 期 1, 页码 61-64

出版社

WILEY
DOI: 10.1002/jcc.25077

关键词

hydrogen-disordered ice; lattice generator; ice polymorphs; clathrate hydrates; zeolite

资金

  1. Japan Society for the Promotion of Science, KAKENHI [JP16K05658]
  2. Grants-in-Aid for Scientific Research [16K05658, 16K17857] Funding Source: KAKEN

向作者/读者索取更多资源

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. (c) 2017 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.

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