MagresView 2.0

We have been completely re-building our NMR visualisation tool, MagresView, from the ground up. Version 2.0 is built on top of our own custom visualisation package, CrystVis-js, that allows us to have full control over the way crystal structures and NMR-related quantities are represented and displayed.

The current state:

Version 2.0 now has most of the features of the original MagresView, and some additional powerful features.

The current functionality includes:

• Visualisation of magnetic shielding and electric field gradient tensors as ellipsoids, labels or colour scales
• Dipolar and J-coupling visualisation
• Simulated spectra: basic 1D tool, including:
  • Some user-customisation options
  • Export to figure to SVG or data to CSV files
• Advanced labelling and selection functionality. Select by:
  • Atom
  • Element
  • Crystallographic label
  • Atoms within sphere of given radius
  • Molecule
  • Within N bonds of a chosen atom
• Calculation of Euler angles (still in testing)
• Dark and light themes
• Instructions for how to run an offline/local copy of MV2.0
• Exporting text file summaries of various properties
• Screenshots (with transparent backgrounds)
• Various user customisation options: e.g. label precision

Next steps

To make this software as useful as possible, we would very much appreciate additional feedback from you. Please report any issue you have with the new tool to our GitHub issue tracker. You can also use the issue tracker to make feature requests.

Some of the known issues that we are working on include:

• Euler angle visualisation
• Providing sample .magres files to select from
• Expanding the tooltip coverage for better hints
• Saving application state to file/per model such that toggling back and forth between models does not reset everything
• Spinsys output for e.g. Simpson