A simple geometric structure optimizer for accelerated detection of infeasible zeolite graphs

S. A. Wells, M. D. Foster, Michael Treacy

Research output: Contribution to journalArticle

9 Scopus citations

Abstract

We describe a geometric structure optimizer that rapidly establishes whether or not SiO4 units in a hypothetical zeolite framework can exist as minimally-deformed regular tetrahedra. The optimizer, SiGH (Silica General Handler), enables an order of magnitude computational speed gain when processing large databases of zeolite graphs through the early rejection of infeasible graphs.

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Keywords

  • Geometric algebra
  • Structure-optimization

ASJC Scopus subject areas

  • Catalysis
  • Materials Science(all)

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