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CSP-EA sampled molecules and crystal structures, with associated mobilities

CSP-EA sampled molecules and crystal structures, with associated mobilities
CSP-EA sampled molecules and crystal structures, with associated mobilities
***Assigned DOI https://doi.org/10.5258/SOTON/D3613 *** Dataset of the molecules sampled during the CSP-EAs performed in the work "Exploring organic chemical space using crystal structure prediction informed evolutionary design". Included within are summaries of the molecules sampled in each run, the predicted crystal structures for the molecules and their related calculated mobility values. See the README for more information.
crystal structure prediction, materials discovery, charge mobility, chemical space exploration, evolutionary algorithm
University of Southampton
Johal, Jay
8e4d1cd8-2b29-42b4-8e32-0861e022dec8
Day, Graeme
e3be79ba-ad12-4461-b735-74d5c4355636
Johal, Jay
8e4d1cd8-2b29-42b4-8e32-0861e022dec8
Day, Graeme
e3be79ba-ad12-4461-b735-74d5c4355636

Johal, Jay and Day, Graeme (2025) CSP-EA sampled molecules and crystal structures, with associated mobilities. University of Southampton [Dataset]

Record type: Dataset

Abstract

***Assigned DOI https://doi.org/10.5258/SOTON/D3613 *** Dataset of the molecules sampled during the CSP-EAs performed in the work "Exploring organic chemical space using crystal structure prediction informed evolutionary design". Included within are summaries of the molecules sampled in each run, the predicted crystal structures for the molecules and their related calculated mobility values. See the README for more information.

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README.txt - Dataset
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Evaluated_top31_molecules_reorg_and_mobility_values.xlsx - Dataset
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Top31_sampled_molecules.zip - Dataset
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LowE_Mobilties.zip - Dataset
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More information

Published date: 2025
Keywords: crystal structure prediction, materials discovery, charge mobility, chemical space exploration, evolutionary algorithm

Identifiers

Local EPrints ID: 505523
URI: http://eprints.soton.ac.uk/id/eprint/505523
PURE UUID: b373883a-7048-4274-b3c7-0cb5c3b65b28
ORCID for Jay Johal: ORCID iD orcid.org/0000-0001-8489-4803
ORCID for Graeme Day: ORCID iD orcid.org/0000-0001-8396-2771

Catalogue record

Date deposited: 10 Oct 2025 17:26
Last modified: 11 Oct 2025 02:26

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Contributors

Creator: Jay Johal ORCID iD
Creator: Graeme Day ORCID iD

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