Molecular graphics

Chemistry

Materials science

Programming language

Void (composites)

Crystal (programming language)

Computational science

Composite material

Intermolecular force

Geometry

Physics

Electron density

Software construction

Computer graphics

Crystallography

Electron

Mathematics

Software visualization

Software development

Quantum mechanics

Data mining

Molecule

Visualization

Computer science

Computer graphics (images)

Surface (topology)

Software

Journal of Applied Crystallography

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.

<i>CrystalExplorer</i>: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals

CrystalExplorer: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals