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Dataset in support of the thesis 'The topological and geometric analysis of organic crystal systems: Supplementary information

Dataset in support of the thesis 'The topological and geometric analysis of organic crystal systems: Supplementary information
Dataset in support of the thesis 'The topological and geometric analysis of organic crystal systems: Supplementary information
Data pertaining to the PhD thesis "The Topological and Geometric Analysis of Organic Crystal Systems" by Jack Doyle. All raw crystal structure data, supplementary python scripts and figures used in the compilation of the thesis can be found here. Large zips JD_thesis_emd_csp.zip and JD_thesis_figures.zip are stored on separate record and available on request from the library. These will be added to this record in due course when a bug relating the maximum files sizes is fixed. Please use request form https://library.soton.ac.uk/datarequest
crystallography, crystal structure prediction, topological data analysis, persistent homology
University of Southampton
Doyle, Jack
903c09b3-0b55-4592-98d7-c9168e1dec4b
Frey, Jeremy
ba60c559-c4af-44f1-87e6-ce69819bf23f
Doyle, Jack
903c09b3-0b55-4592-98d7-c9168e1dec4b
Frey, Jeremy
ba60c559-c4af-44f1-87e6-ce69819bf23f

Doyle, Jack (2024) Dataset in support of the thesis 'The topological and geometric analysis of organic crystal systems: Supplementary information. University of Southampton doi:10.5258/SOTON/D3240 [Dataset]

Record type: Dataset

Abstract

Data pertaining to the PhD thesis "The Topological and Geometric Analysis of Organic Crystal Systems" by Jack Doyle. All raw crystal structure data, supplementary python scripts and figures used in the compilation of the thesis can be found here. Large zips JD_thesis_emd_csp.zip and JD_thesis_figures.zip are stored on separate record and available on request from the library. These will be added to this record in due course when a bug relating the maximum files sizes is fixed. Please use request form https://library.soton.ac.uk/datarequest

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thesis_readme.txt - Dataset
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JD_thesis_pah_exp_data.zip - Dataset
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JD_thesis_gazces_data.zip - Dataset
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JD_thesis_emd_exp_data.zip - Dataset
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JD_thesis_scripts.zip - Software
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JD_thesis_pah_aza_csp_data.zip - Dataset
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More information

Published date: 17 September 2024
Related URLs:
Keywords: crystallography, crystal structure prediction, topological data analysis, persistent homology
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Identifiers

Local EPrints ID: 494012
URI: http://eprints.soton.ac.uk/id/eprint/494012
DOI: doi:10.5258/SOTON/D3240
PURE UUID: dd44c03a-ee4d-4959-af62-433ae418c879
ORCID for Jeremy Frey: ORCID iD orcid.org/0000-0003-0842-4302

Catalogue record

Date deposited: 19 Sep 2024 16:47
Last modified: 21 Sep 2024 01:32

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Contributors

Creator: Jack Doyle
Contributor: Jeremy Frey ORCID iD

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