Dataset supporting the University of Southampton Doctoral Thesis "Machine learning of quantum mechanical lattice energies for molecular crystal structure prediction"
Dataset supporting the University of Southampton Doctoral Thesis "Machine learning of quantum mechanical lattice energies for molecular crystal structure prediction"
Dataset supporting the University of Southampton Doctoral Thesis "Machine learning of quantum mechanical lattice energies for molecular crystal structure prediction".
The dataset includes input files, output files and summarised data involved in the writing of the thesis. The data was generated using the in-house code CSPy by the Day group. The data was also generated using VASP, CRYSTAL17, Gaussian09 and Python3 packages.
crystal structure prediction, machine learning, electronic structure, density functional theory, force field, monte carlo, optimisation, organic semiconductors, quantum chemistry
University of Southampton
Clements, Rebecca Jane
c92a2d47-ede3-4ce9-bd61-81b8c9681aa6
Day, Graeme
e3be79ba-ad12-4461-b735-74d5c4355636
Clements, Rebecca Jane
c92a2d47-ede3-4ce9-bd61-81b8c9681aa6
Day, Graeme
e3be79ba-ad12-4461-b735-74d5c4355636
Clements, Rebecca Jane
(2024)
Dataset supporting the University of Southampton Doctoral Thesis "Machine learning of quantum mechanical lattice energies for molecular crystal structure prediction".
University of Southampton
doi:10.5258/SOTON/D2950
[Dataset]
Abstract
Dataset supporting the University of Southampton Doctoral Thesis "Machine learning of quantum mechanical lattice energies for molecular crystal structure prediction".
The dataset includes input files, output files and summarised data involved in the writing of the thesis. The data was generated using the in-house code CSPy by the Day group. The data was also generated using VASP, CRYSTAL17, Gaussian09 and Python3 packages.
Archive
DATA.zip
- Dataset
Text
README.txt
- Dataset
More information
Published date: 2024
Keywords:
crystal structure prediction, machine learning, electronic structure, density functional theory, force field, monte carlo, optimisation, organic semiconductors, quantum chemistry
Identifiers
Local EPrints ID: 494038
URI: http://eprints.soton.ac.uk/id/eprint/494038
PURE UUID: c18736fd-ca78-4db3-b123-bd3a33526d8c
Catalogue record
Date deposited: 20 Sep 2024 15:59
Last modified: 21 Sep 2024 01:47
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Contributors
Creator:
Rebecca Jane Clements
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