Journal of Applied Crystallography· 2021Q1
<i>CrystalExplorer</i>: a program for Hirshfeld surface analysis, visualization and quantitative analysis of molecular crystals
- 4,765citations
- Q1SCImago
- 2021year
Short summary
CrystalExplorer21 is a free, cross-platform software for visualizing and analyzing molecular crystal structures, now featuring enhanced capabilities for calculating intermolecular interactions and interfacing with quantum-mechanical programs.
AI-generated from the title and abstract; the full text is not read.
Key points
- CrystalExplorer21 offers visualization and analysis of molecular crystals via Hirshfeld surfaces and void spaces.
- It now accurately and quickly calculates quantitative intermolecular interactions.
- The software interfaces with Gaussian and NWChem for quantum-mechanical property calculations.
- It is free for academic research and runs on Windows, MacOS, and Linux.
AI-generated from the title and abstract; the full text is not read.
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.
The authors' abstract, as published at the source. Journal of Applied Crystallography, 2021 · DOI ↗
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Field: Physical and Theoretical Chemistry
Physical and Theoretical ChemistryChemistry