Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. II. Smoothed intramolecular potentials
File(s)AccurateAndEfficientRepresentation.pdf (1.42 MB)
Published version
Author(s)
Sugden, Isaac J
Adjiman, Claire
Pantelides, Costas
Type
Journal Article
Abstract
The application of Crystal Structure Prediction (CSP) to industrially-relevant molecules requires the handling of increasingly large and flexible compounds. We present a revised model for the effect of molecular flexibility on the lattice energy that removes the discontinuities and non-differentiabilities present in earlier models (Sugden et al., 2016), with a view to improving the performance of CSP. The approach is based on the concept of computing a weighted average of local models, and has been implemented within the CrystalPredictor code. Through the comparative investigation of several compounds studied in earlier literature, we show that this new model results in large reductions in computational effort (of up to 65%) and in significant increases in reliability. The approach is further applied to investigate, for the first time, the computational polymorphic landscape of flufenamic acid for Z’=1 structures, resulting in the successful identification of all three experimentally resolved polymorphs within reasonable computational time.
Date Issued
2019-06
Date Acceptance
2019-04-27
Citation
Acta Crystallographica Section B: Structural Science, 2019, 75 (3), pp.423-433
ISSN
0108-7681
Publisher
International Union of Crystallography
Start Page
423
End Page
433
Journal / Book Title
Acta Crystallographica Section B: Structural Science
Volume
75
Issue
3
Copyright Statement
© International Union of Crystallography. This article: Sugden, I. J., Adjiman, C. S. & Pantelides, C. C. (2019). Acta Cryst. B75, 423-433, has been published in final form at https://doi.org/10.1107/S2052520619005778 .
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Grant Number
EP/J003840/1
EP/J014958/1
Subjects
Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
Crystallography
Chemistry
crystal structure prediction
computational chemistry
crystallography
STRUCTURE PREDICTION
POLYMORPHISM
LANDSCAPES
FORMS
0306 Physical Chemistry (incl. Structural)
0301 Analytical Chemistry
0912 Materials Engineering
Inorganic & Nuclear Chemistry
Publication Status
Published
Date Publish Online
2019-05-23