From Crystal Structure Prediction to Polymorphic Behaviour: Monte Carlo Threshold Mapping of Crystal Energy Landscapes

Key Points

• To explore the role of crystal structure prediction in understanding polymorphic behaviors in materials.
• Utilized Monte Carlo threshold mapping to analyze crystal energy landscapes.
• Focused on predicting crystalline arrangements of molecules.
• Examined applications in the field of materials discovery.
• Identified key arrangements that molecules adopt in crystal form.
• Showed the effectiveness of crystal structure prediction in polymorph screening.