Functional materials discovery using energy-structure-function maps.

Area of Science:

• Materials Science
• Computational Chemistry
• Crystallography

Background:

• Molecular crystal design is challenging due to complex weak interactions, unlike predictable frameworks.
• Traditional design strategies often fail because they assume intuitive assembly rules.

Purpose of the Study:

• To develop a predictive framework for molecular crystal design.
• To identify novel molecular solids with desirable properties, such as high porosity.

Main Methods:

• Combined computational crystal structure prediction and property prediction.
• Constructed energy-structure-function maps to explore available crystal structures and properties for a given molecule.

Main Results:

• Identified a highly porous molecular crystal with the lowest reported density to date.
• Successfully predicted crystal structure and physical properties (e.g., methane storage, selectivity) from molecular structure alone.

Conclusions:

• Energy-structure-function maps offer a powerful tool for guiding the discovery of new materials.
• This approach can predict diverse material functions, including electronic and mechanical properties, from crystal structure predictions.