CrystalExplorer 3.0 Release Notes

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Contents

New Science

  • Generation of void surfaces with volume and surface area.
  • Molecular orbitals can be mapped on the Hirshfeld Surface using the Orbital property.
  • New basis-set added (Thakkar) that allows CrystalExplorer to handle elements upto and including Lawrencium(103).
  • More flexible ways of highlighting intermolecular interactions.

GUI

  • Able to save all crystals and surfaces in a project file.
  • Major revamp of the user interface including:
    • Tidied up preferences pane.
    • Tidied up menus.
    • Improved interface to fingerprint filtering.
    • Simplified side panels to allow easier selection of crystals and surfaces.
  • Improved dialog for surface generation which recognizes when the surface/property requires a wavefunction calculation.
  • Ability to simply save the crystal orientation, and then reset the crystal to that saved orientation.
  • Able to view crystal disorder in several ways, and to simply select one disorder group among several.

Graphics

  • Surface highlights appear as colored cones not red blobs. The color can be set by the user.
  • Surfaces have a none property, the color of which can be globally set in the preferences, or individually set for each surface.
  • Space-filling molecule style is now correct.
  • Able to display the atomic labels.
  • Able to display multiple cells which includes duplicating any surfaces across the cells.
  • New selection mechanism which only uses the left mouse button.
  • Better selection highlight.
  • Improved graphics for displaying distance and angle measurements.
  • Enhanced animation to enable more complicated rotations.

Bug Fixes

  • Able to edit elements (radii, colors etc.) and restore them to original values.
  • Remembers the last 10 recently opened files correctly and returns to the last opened CIF correctly.
  • Completely rewritten fingerprint code for improved stability.
  • Covalent and Van der Waals radii are consistent with those used by the CCDC.
  • Able to restore expert settings to their default values.
  • Able to see the output from the last Gaussian calculation at any time.