CrystalExplorer 3.0 Release Notes

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.

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.

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.

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.