Abstract
CrystalExplorer is a native cross-platform program supported on Windows, MacOS and Linux with the primary function of visualization and investigation of molecular crystal structures, especially through the decorated Hirshfeld surface and its corresponding two-dimensional fingerprint, and through the visualization of void spaces in the crystal via isosurfaces of the promolecule electron density. Over the past decade, significant changes and enhancements have been incorporated into the program, such as the capacity to accurately and quickly calculate and visualize quantitative intermolecular interactions and, perhaps most importantly, the ability to interface with the Gaussian and NWChem programs to calculate quantum-mechanical properties of molecules. The current version, CrystalExplorer21, incorporates these and other changes, and the software can be downloaded and used free of charge for academic research.
Highlights
Introduction and backgroundRational design of functional materials depends on our capacity to understand the driving forces of binding in the material, along with the mechanism which dictates the desired properties of the material
The aim of this article is to provide a short overview of the capabilities of CrystalExplorer; the reader is referred to documentation available online at https://wiki.crystalexplorer. net for further details
CrystalExplorer ‘links’ the display of the fingerprint to its Hirshfeld surface (HS) in that a mouse click on the fingerprint plot highlights the corresponding points on the HS
Summary
Rational design of functional materials depends on our capacity to understand the driving forces of binding in the material, along with the mechanism which dictates the desired properties of the material. In the context of molecular crystals, this problem effectively reduces to understanding the strength and origin of intermolecular interactions and their relationship with crystal packing. Subsequent developments led to the invention of HS fingerprint plots (Spackman & McKinnon, 2002; McKinnon et al, 2004), or ‘fingerprints’ for short. These are a convenient means of summarizing the intermolecular contacts present in crystals via a two-dimensional plot, with the decomposition of this fingerprint plot into features in order to identify particular interactions (McKinnon, Jayatilaka & Spackman, 2007). The mapping of scalar properties via a colour scale onto the HS (McKinnon, Fabbiani & Spackman, 2007), known as decoration, has proven to be a powerful approach to quickly and gain insight into molecular environments in the crystalline state
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