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

Area of Science:

• Crystallography
• Materials Science
• Computational Chemistry

Background:

• Molecular crystal structure visualization is crucial for understanding material properties.
• Previous versions of CrystalExplorer have provided essential tools for structural analysis.
• Advancements in computational chemistry necessitate updated visualization software.

Purpose of the Study:

• To introduce the latest version of CrystalExplorer, focusing on its enhanced capabilities.
• To highlight the software's utility in visualizing and investigating molecular crystal structures.
• To showcase the integration of quantum-mechanical calculations within the CrystalExplorer framework.

Main Methods:

• Utilizes decorated Hirshfeld surfaces and 2D fingerprints for detailed analysis.
• Visualizes crystal void spaces using promolecule electron density isosurfaces.
• Interfaces with Gaussian and NWChem for quantum-mechanical property calculations.

Main Results:

• CrystalExplorer21 offers accurate and rapid calculation of quantitative intermolecular interactions.
• The software provides advanced visualization of void spaces and electron density.
• Integration with quantum chemistry packages enables comprehensive molecular property analysis.

Conclusions:

• CrystalExplorer21 is a powerful, free, and versatile tool for crystallographic research.
• The software facilitates in-depth investigation of intermolecular interactions and electronic properties.
• Its cross-platform availability and advanced features make it invaluable for academic research.