Crystal Explorer 17.5

CrystalExplorer is a versatile and powerful tool for investigating intermolecular interactions and packing in crystalline materials using the full suite of Hirshfeld surface tools and ab initio quantum mechanical calculations. It can be used to investigate many areas of solid-state chemistry including:

• Intermolecular interactions
• Polymorphism
• Effects of pressure and temperature on crystal structures
• Single-crystal to Single-crystal reactions
• Analyzing crystal voids
• Structure-property relationships

By mapping the ab initio quantum mechanical property densities and other distance- and curvature-related metrics on Hirshfeld surfaces, CrystalExplorer provides unique insights into the in-crystal environment.

A recent feature in this version is the ability to display and quantify voids in crystal structures.

License required

CrystalExplorer requires a license to run. One will be provided free with email sign-up under the following conditions:

• You must be conducting research for peer-reviewed publication at a bone fide degree-granting institution to qualify.
• You must not use the free version of CrystalExplorer to conduct commercial research, confidential research, or research that is not likely to be published in a peer-reviewed publication.
• If you publish research including results from CrystalExplorer, you must cite CrystalExplorer as described here.
• CrystalExplorer is provided as-is, and without warranty of any kind.