Crystal Packing Similarity Enhancements for Crystal Structure Prediction
The Crystal Packing Similarity component in CSD-Materials has been enhanced to aid more accurate crystal structure prediction (CSP) including handling internal symmetry and large datasets.
Understanding Crystal Packing Similarity
Crystal packing similarity is a technique utilized in structural chemistry to compare the packing arrangements of molecules within crystals. It provides insights into the similarities and differences between crystal structures, aiding researchers in various fields such as drug discovery, materials science, and molecular modeling.
Handling Internal Symmetry
The handling of structures with internal symmetry has been enhanced. Previously, analyzing such structures could lead to prolonged computation times. The process has been accelerated making it significantly more efficient and practical.
The Benefits
By reducing computation times and improving selectivity, researchers can now conduct more extensive analyses with greater efficiency and precision, enabling researchers to more accurately predict the crystal structures of more complex molecules and ones with large datasets.
Next Steps
Request a demo of the CSD and/or CCDC software that supports scientific discovery, development, and analysis, and is trusted by thousands across industry and academia.
Read more about CSD-Materials, the solid form informatics suite with functionality that includes analysis and prediction of molecular geometry, intermolecular interactions and crystal packing.
Learn more about the CSP Blind Test where scientists from academic, industrial and contract research organisations work together on CSP methods by predicting the crystal structures of unpublished, experimentally-solved molecules, from only 2D molecular structure and solvate conditions.
Learn more about the Cambridge Structural Database (CSD) – the comprehensive repository of validated and curated small molecule organic and metal-organic crystal structures.