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Data for 'From Crystal Structure Prediction to Polymorphic Behaviour: Monte Carlo Threshold Mapping of Crystal Energy Landscapes'

Data for 'From Crystal Structure Prediction to Polymorphic Behaviour: Monte Carlo Threshold Mapping of Crystal Energy Landscapes'
Data for 'From Crystal Structure Prediction to Polymorphic Behaviour: Monte Carlo Threshold Mapping of Crystal Energy Landscapes'
The following data for the publication 'From Crystal Structure Prediction to Polymorphic Behaviour: Monte Carlo Threshold Mapping of Crystal Energy landscapes' is provided: - CSP landscapes (SQLite database, contents of the database are provided as a CSV file and the putative crystal structures in a single CIF file) - Disconnectivity graphs (provided in the GML format) - A file with the packing motif (herringbone, sandwich herringbone, beta, gamma) of the crystal structures within 30 kJ/mol of the global energy minimum of the MCT algorithm trajectories
crystal structure prediction, Monte Carlo threshold, polycyclic aromatic hydrocarbons, energy landscapes
University of Southampton
Juan Royo, Pedro
394ccb72-0cde-47e5-a9ee-7f32bfc56602
Day, Graeme
e3be79ba-ad12-4461-b735-74d5c4355636
Juan Royo, Pedro
394ccb72-0cde-47e5-a9ee-7f32bfc56602
Day, Graeme
e3be79ba-ad12-4461-b735-74d5c4355636

Juan Royo, Pedro (2025) Data for 'From Crystal Structure Prediction to Polymorphic Behaviour: Monte Carlo Threshold Mapping of Crystal Energy Landscapes'. University of Southampton doi:10.5258/SOTON/D3710 [Dataset]

Record type: Dataset

Abstract

The following data for the publication 'From Crystal Structure Prediction to Polymorphic Behaviour: Monte Carlo Threshold Mapping of Crystal Energy landscapes' is provided: - CSP landscapes (SQLite database, contents of the database are provided as a CSV file and the putative crystal structures in a single CIF file) - Disconnectivity graphs (provided in the GML format) - A file with the packing motif (herringbone, sandwich herringbone, beta, gamma) of the crystal structures within 30 kJ/mol of the global energy minimum of the MCT algorithm trajectories

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More information

Published date: 22 September 2025
Keywords: crystal structure prediction, Monte Carlo threshold, polycyclic aromatic hydrocarbons, energy landscapes
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Identifiers

Local EPrints ID: 508451
URI: http://eprints.soton.ac.uk/id/eprint/508451
DOI: doi:10.5258/SOTON/D3710
PURE UUID: 1d2f27fd-d856-4f33-adbd-a86128a35036
ORCID for Pedro Juan Royo: ORCID iD orcid.org/0009-0008-5419-1857
ORCID for Graeme Day: ORCID iD orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 22 Jan 2026 17:34
Last modified: 23 Jan 2026 03:08

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Contributors

Creator: Pedro Juan Royo ORCID iD
Research team head: Graeme Day ORCID iD

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