Supporting data for Rapid Volume Optimisation method
Supporting data for application of RVO to several systems.
Cite this dataset as:
Jackson, A.,
Skelton, J.,
Hendon, C.,
Butler, K.,
Walsh, A.,
2015.
Supporting data for Rapid Volume Optimisation method.
Figshare.
Available from: https://doi.org/10.6084/m9.figshare.1468388.
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Creators
Adam Jackson
University of Bath
Jonathan Skelton
University of Bath
Christopher Holman Hendon
University of Bath
Keith Butler
University of Bath
Aron Walsh
University of Bath
Contributors
University of Bath
Rights Holder
Documentation
Data collection method:
Quantum chemical calculations with the "VASP" and "FHI-aims" codes. See paper for details.
Data processing and preparation activities:
This is raw data and energy-volume (E-V) curves. These curves are simply produced by extracting the relevant lines from the calculation output. Further processing and the production of the published graphs is achieved through the open-source code available from https://github.com/WMD-Bath/rvo or https://doi.org/10.5281/zenodo.31940. This implements and simulated application of the novel methodology discussed in the research paper.
Funders
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
Doctoral Training Centre in Sustainable Chemical Technologies
EP/G03768X/1
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
Materials Chemistry High End Computing Consortium
EP/L000202/1
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
Applying Long-Lived Metastable States in Switchable Functionality via Kinetic Control of Molecular Assembly - a Programme in Functional Materials
EP/K004956/1
Publication details
Publication date: 2015
by: Figshare
Version: 1
DOI: https://doi.org/10.6084/m9.figshare.1468388
URL for this record: https://researchdata.bath.ac.uk/id/eprint/158
Related papers and books
Jackson, A. J., Skelton, J. M., Hendon, C. H., Butler, K. T., and Walsh, A., 2015. Crystal structure optimisation using an auxiliary equation of state. The Journal of Chemical Physics, 143(18), 184101. Available from: https://doi.org/10.1063/1.4934716.
Related datasets and code
Ajjackson, 2015. rvo: Rebrand. Zenodo. Available from: https://doi.org/10.5281/ZENODO.31940.
Contact information
Please contact the Research Data Service in the first instance for all matters concerning this item.
Contact person: Aron Walsh
Faculty of Science
Chemistry
