Zeolite structure determination using genetic algorithms and geometry optimisation

Author:

Liu Xuehua1234,Valero Soledad1234ORCID,Argente Estefanía1234,Sastre German5234ORCID

Affiliation:

1. Departamento de Sistemas Informaticos y Computacion

2. Universitat Politècnica de València

3. 46022 Valencia

4. Spain

5. Instituto de Tecnologia Quimica U.P.V.-C.S.I.C

Abstract

The recently presented software zeoGAsolver is discussed, which is based on genetic algorithms, with domain-dependent crossover and selection operators that maintain the size of the population in successive iterations while improving the average fitness.

Funder

Ministerio de Economía y Competitividad

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Reference48 articles.

1. The importance of T⋯T⋯T angles in the feasibility of zeolites

2. C. Baerlocher , L. B.McCusker and D. H.Olson , Atlas of Zeolite Framework Types , Elsevier , 6 th revised edn, 2007 , (176 structures); the web version [ www.iza-structure.org ] currently contains 232 structures

3. Tiling Space by Platonic Solids, I

4. Systematic enumeration of crystalline networks

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