title: Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython.
abstract: We introduce two open source tools to aid the processing and visualisation of ab-initio computed solid-state NMR parameters. The Magres file format for computed NMR parameters (as implemented in CASTEP v8.0 and QuantumEspresso v5.0.0) is implemented. MagresView is built upon the widely used Jmol crystal viewer, and provides an intuitive environment to display computed NMR parameters. It can provide simple pictorial representation of one- and two-dimensional NMR spectra as well as output a selected spin-system for exact simulations with dedicated spin-dynamics software. MagresPython provides a simple scripting environment to manipulate large numbers of computed NMR parameters to search for structural correlations.
authors.affiliation: Scientific Computing Department, Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire OX11 0QX, United Kingdom.
authors.forename: Simone
authors.initials: S
authors.lastname: Sturniolo
authors.affiliation: Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom.
authors.forename: Timothy F G
authors.initials: TFG
authors.lastname: Green
authors.affiliation: St. Olaf College, 1520 St. Olaf Ave., Northfield, MN 55057, USA.
authors.forename: Robert M
authors.initials: RM
authors.lastname: Hanson
authors.affiliation: Department of Physics, University of Warwick, Coventry CV4 7AL, United Kingdom.
authors.forename: Miri
authors.initials: M
authors.lastname: Zilka
authors.affiliation: Scientific Computing Department, Rutherford Appleton Laboratory, Chilton, Didcot, Oxfordshire OX11 0QX, United Kingdom.
authors.forename: Keith
authors.initials: K
authors.lastname: Refson
authors.affiliation: Department of Chemistry, Durham University, South Road, DH1 3LE Durham, United Kingdom.
authors.forename: Paul
authors.initials: P
authors.lastname: Hodgkinson
authors.affiliation: Department of Physics, University of Warwick, Coventry CV4 7AL, United Kingdom.
authors.forename: Steven P
authors.initials: SP
authors.lastname: Brown
authors.affiliation: Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH, United Kingdom. Electronic address: jonathan.yates@materials.ox.ac.uk.
authors.forename: Jonathan R
authors.initials: JR
authors.lastname: Yates
keywords: DFT; GIPAW; Simulation; Solid-state NMR; Visualisation