CrystalExplorer

CrystalExplorer - Fully-featured molecular crystal visualization tool
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CrystalExplorer Ranking & Summary

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  • Rating:
  • License:
  • Freeware
  • Price:
  • FREE
  • Publisher Name:
  • University of Western Australia
  • Publisher web site:
  • http://www.hirshfeldsurface.net/CrystalExplorer/
  • Operating Systems:
  • Mac OS X 10.5 or later
  • File Size:
  • 9.6 MB

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CrystalExplorer Description

CrystalExplorer - Fully-featured molecular crystal visualization tool CrystalExplorer is a fully-featured molecular crystal visualization tool, available for Mac OS X, Windows and Linux. CrystalExplorer will provide a new way of visualizing molecular crystals using the full suite of Hirshfeld surface tools.NOTE: Free for academic, non-commercial use.Main features of CrystalExplorer:Hirshfeld surfaceThe Hirshfeld surface is a unique definiton of a molecule in a crystal. The surface is defined by the portion of space where the promolecule electron density contributes more than half of the total procrystal electron density.CrystalExplorer generates and displays Hirshfeld surfaces the way they were intended, and allows you to map properties on the Hirshfeld surface, including de, dnorm, shape index and curvedness.Each colour scheme on the Hirshfeld surface highlights different aspects of the crystal packing which might have been difficult to discover by traditional means.Fingerprint plotsThe fingerprint plot of the Hirshfeld surface is a two-dimensional, full-colour representation of all of the intermolecular interactions in a crystal structure.The fingerprint plot is a truly unique way to rapidly understand the nature of the intermolecular interactions in a crystal, and is readily reproduced on screen or paper.Decomposed surfaces and fingerprintsNew to CrystalExplorer 2 is the ability to decompose the surface and fingerprint plot to focus on particular types of intermolecular interactions, as reported in our recent Chemical Communication.See which parts of the molecule are involved in a particular type of intermolecular interaction by highlighting only those contacts on the surface. Compare intermolecular interactions between structures by investigating the fingerprint for only that type of interaction.Perform quantitative comparisons between structures based on the contribution to the surface of a given interaction.In 3-aminophenol (right), the decomposed fingerprint clearly shows the contribution to the structure from N···H, O···H, C···H and H···H intermolecular contacts. This decomposed version of the fingerprint is useful for comparing just a single type of interaction between related structures.POV-Ray exportProduce glossy, lickable graphics for a journal cover, or for your poster, by exporting graphics from CrystalExplorer as a POV-Ray input file. Download and install POV-Ray on your computer to generate high-resolution graphics with one click from CrystalExplorer.TontoThe open-source program tonto drives CrystalExplorer's calculations. Because of this, you have access to a fully-featured quantum-mechanical program with the ability to calculate properties such as electrostatic potentials and ab initio molecular electron densities. You can even map any of these properties onto the Hirshfeld surface! What's New in This Release: Gaussian Support: This version adds support for calculating molecular wavefunctions using Gaussian 98/03 when installed. Note: Unfortunately, we were not able to make this feature work on Windows. Preferences Window: We have finished moving all the settings and preferences into a single Preferences pane, available from the File menu (or the CrystalExplorer menu on Mac OS X). Where possible, changes take effect immediately, so there is no OK or Apply button. Menus rearranged: We have reorganised the menus to make them more consistent, and we've removed some menu items that didn't work (such as the Set Charge menu item). Saved Views: You can now save the orientation and scale of your view (View!Save This View), then later return to that view (View!Get Saved View). This is particularly useful when you are saving graphics and it is important that they are on the same scale. You can save one view per crystal. Improvements to Fingerprint Plots: Fingerprint plots are now automatically generated when the surface is generated, and the fingerprint window automatically updates to show the correct plot when you right-click on a surface. Fingerprint export is now EPS, rather than plain PostScript, for easier incorporation into documents. New Licensing System: This should be transparent to you (since you already have a licence), but we've completely rewritten the licence code generation system, to avoid a recurring bug where people with certain letter combinations in their name were getting invalid licences. This problem was becoming more common over time (since there was a date component in the licence code). Better handling of disorder: While disorder is still a serious problem for analysis using Hirshfeld surfaces (see here), we at least now do a better job of drawing disordered structures on screen. Atoms in different disorder groups are no longer drawn as bonded; When a structure (or part of a structure) is disordered over two or more sites, press ctrl-D to toggle different display of the disordered atoms according to the setting in the Contact and Disorder Highlighting Preferences pane. Many, many bug fixes.


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