Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython

• Published in: Solid state nuclear magnetic resonance Vol. 78; pp. 64 - 70
• Main Authors: Sturniolo, Simone, Green, Timothy F.G., Hanson, Robert M., Zilka, Miri, Refson, Keith, Hodgkinson, Paul, Brown, Steven P., Yates, Jonathan R.
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier Inc 01.09.2016
• Subjects: DFT; GIPAW; Simulation; Solid-state NMR; Visualisation; Visualisation; Solid-state NMR; DFT; Simulation; GIPAW
• ISSN: 0926-2040; 1527-3326
• DOI: 10.1016/j.ssnmr.2016.05.004

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. [Display omitted] •MagresView provides easy visualization of computed NMR parameters.•Crystal structures and simulated spectra can be displayed.•A selected spin-system can be exported to dedicated spin-dynamics packages.•MagresPython is a scripting environment to process large numbers of calculations.