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.

Keywords

VisualizationIntermolecular forceSoftwareComputer scienceMolecular graphicsCrystal (programming language)MoleculeVoid (composites)Surface (topology)Software visualizationElectron densityComputer graphics (images)CrystallographyComputational scienceMaterials scienceElectronPhysicsChemistryComputer graphicsData miningSoftware developmentProgramming languageMathematics

Affiliated Institutions

Related Publications

Publication Info

Year
2021
Type
article
Volume
54
Issue
3
Pages
1006-1011
Citations
3935
Access
Closed

External Links

View on DOI.org

Social Impact

Altmetric
PlumX Metrics

Social media, news, blog, policy document mentions

Citation Metrics

3935
OpenAlex

Cite This

Peter R. Spackman, Michael J. Turner, Joshua J. McKinnon et al. (2021). <i>CrystalExplorer</i>: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals. Journal of Applied Crystallography , 54 (3) , 1006-1011. https://doi.org/10.1107/s1600576721002910

Identifiers

DOI
10.1107/s1600576721002910