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GenIce: Hydrogen-Disordered Ice Generator
Masakazu Matsumoto1, Takuma Yagasaki1, Hideki Tanaka1
1Division of Superconducting and Functional Materials, Research Institute for Interdisciplinary Science, Okayama University, Okayama, 700-8530, Japan.
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. © 2017 The Authors. Journal of Computational Chemistry Published by Wiley Periodicals, Inc.