Background data set for "Convergence properties of crystal structure prediction by quasi-random sampling"
Background data set for "Convergence properties of crystal structure prediction by quasi-random sampling"
The attached .zip file named
Background data set for "Convergence properties of crystal structure prediction by quasi-random sampling"
contains
1. .cif files of the predicted crystal structures for artemisinin, CC1 and quinacridone for all variations of the search method described in the publication. The cifs contain the final calculated lattice energies for each structure.
2. pickle files of raw data, readable in Python, containing energies, crystal structural information and information on number of times each structure was located in the searches.
University of Southampton
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
CASE, DAVID H
5697af1e-06b6-4e46-83eb-185cec9699ec
Campbell, Joshua
a4dc584e-5bf6-432f-8b3e-e2ba4e67015b
Bygrave, Peter
5b60f2a0-1477-43f6-a6a4-aa5a2804a549
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
CASE, DAVID H
5697af1e-06b6-4e46-83eb-185cec9699ec
Campbell, Joshua
a4dc584e-5bf6-432f-8b3e-e2ba4e67015b
Bygrave, Peter
5b60f2a0-1477-43f6-a6a4-aa5a2804a549
Day, Graeme M., CASE, DAVID H, Campbell, Joshua and Bygrave, Peter
(2015)
Background data set for "Convergence properties of crystal structure prediction by quasi-random sampling".
University of Southampton
doi:10.5258/SOTON/385297
[Dataset]
Abstract
The attached .zip file named
Background data set for "Convergence properties of crystal structure prediction by quasi-random sampling"
contains
1. .cif files of the predicted crystal structures for artemisinin, CC1 and quinacridone for all variations of the search method described in the publication. The cifs contain the final calculated lattice energies for each structure.
2. pickle files of raw data, readable in Python, containing energies, crystal structural information and information on number of times each structure was located in the searches.
Archive
Supporting_Data.zip
- Dataset
More information
Published date: 2015
Organisations:
Computational Systems Chemistry, Chemistry
Projects:
Directed Covalent Assembly in the Solid State: towards Predictable Solvent-free Synthesis
Funded by: UNSPECIFIED (EP/J01110X/1)
1 January 2012 to 31 March 2016
Accelerated design and discovery of novel molecular materials via global lattice energy minimisation (ANGLE)
Funded by: UNSPECIFIED (307358)
1 October 2012 to 30 September 2017
Identifiers
Local EPrints ID: 385297
URI: http://eprints.soton.ac.uk/id/eprint/385297
PURE UUID: 1d8b8a19-d791-4035-ac34-41bda0ede37a
Catalogue record
Date deposited: 23 Dec 2015 16:09
Last modified: 05 Nov 2023 02:46
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Contributors
Creator:
DAVID H CASE
Creator:
Joshua Campbell
Creator:
Peter Bygrave
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