Multiwfn -

This modularity is a strength: users can leverage the best visualizer for their needs while relying on Multiwfn for the rigorous mathematics underneath.

One of the most popular "solid" features is the ability to perform on periodic systems. This allows researchers to visualize weak interactions (like van der Waals forces and hydrogen bonding) within crystals. multiwfn

And it does all of this without requiring the user to own a license for the original quantum chemistry software. This modularity is a strength: users can leverage

One of Multiwfn’s most celebrated contributions is its seamless implementation of the (originally developed by Yang, Cohen, and others). By combining the electron density and its reduced gradient, Multiwfn generates colorful 3D isosurfaces that reveal exactly where weak interactions occur—green discs for van der Waals, red spheres for steric clashes, and blue cylinders for hydrogen bonds. These images have become a staple in high-impact journals (e.g., JACS , Angewandte Chemie ). And it does all of this without requiring