Actions

Download Analytics Citations

Export to: EndNote  |  Zotero  |  Mendeley

Collections

This file is not currently in any collections.

Assessing Crystallisation Behaviour in Molecular Crystals through Particle Rugosities [dataset] Open Access

Surface properties of molecular crystals play a central role in determining their nucleation, growth, and overall crystallisation behaviour. In particular, surface rugosity has been suggested as a meaningful descriptor of how easily a crystal may nucleate and grow, but the existing rugosity metrics have been limited by incomplete descriptions of surface topology. In this study, we present a new workflow for the computation of surface descriptors across crystal facets. Here the surface rugosity description for each facet is based on the Surface Area Ratio (SAR) definition proposed in the Cambridge Structural Database (CSD) tools. It computes an average overall particle rugosity with three offset selection criteria that account for different crystallisation conditions. We then calculate particle rugosities and analyse data for a range of systems, including: polymorphic families, datasets from the CSD, and crystal structure prediction (CSP) landscapes. Our analysis shows that, in most cases, crystal faces and polymorphs with lower rugosities tend to nucleate and grow more readily, suggesting that this metric can distinguish experimentally accessible forms from more elusive ones. These findings demonstrate that particle rugosities can serve as a complementary tool for predicting and classifying the experimental feasibility of polymorphs generated computationally.

Descriptions

Resource type

Dataset

Contributors

Brocca, Marta ¹
Evans, Dominic ¹
Blade, Helen ²
Nilsson Lill, Sten O. ²
Creator: Cruz-Cabeza, Aurora J. ¹

¹ Durham University
² AstraZeneca

Funder

Engineering and Physical Sciences Research Council
AstraZeneca
Durham University

Research methods

Other description

Keyword

rugosity
crystal surfaces
nucleation
crystal growth
crystal structure prediction

Subject

Crystals--Surfaces
Crystal growth
Nucleation
Crystals--Structure

Location

Language

Cited in

Identifier

ark:/32150/r1w0892b031
doi:10.15128/r1w0892b031

Rights

Creative Commons Attribution 4.0 International (CC BY)

Publisher

Durham University

Date Created

File Details

Depositor

A.J. Cruz Cabeza

Date Uploaded

26 May 2026, 18:05:50

Date Modified

28 May 2026, 10:05:27

Audit Status

Audits have not yet been run on this file.

Characterization

File format: zip (ZIP Format)

Mime type: application/zip

File size: 376641483

Last modified: 2026:05:26 19:23:59+01:00

Filename: Brocca-CruzCabeza_CommChem-2026-Rugosities.zip

Original checksum: ceb1702c2431d45ca66ecf785afbf6a2