Hierarchical crystal structure prediction of zeolitic imidazolate frameworks using DFT and machine-learned interatomic potentials

Chemical Science 2026 Open access

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Authors: Yizhi Xu, Jordan A. Dorrell, Katarina Lisac, Ivana Brekalo, James P. Darby, Andrew J. Morris, Mihails Arhangelskis
DOI: 10.1039/d6sc04307k
Cited by: 0

Abstract

Crystal structure prediction using machine-learned interatomic potentials enables the high-throughput exploration of the crystal energy landscape of zinc imidazolate (ZnIm 2 ).

Fields of Study & Subjects

Machine Learning in Materials Science Metal-Organic Frameworks: Synthesis and Applications Zeolite Catalysis and Synthesis

Publication details

Journal / source
Chemical Science
Publication date
1 January 2026
Language
EN