CrystalExplorer 3.0 Release Notes
From CrystalExplorer Wiki
- 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.