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Using General Purpose Force Fields in Solid Form Studies
13 November 2025 15:00-16:00, United Kingdom
Introduction
The latest CCDC software release provides exciting new functionality that allows users to geometry optimise crystal structures and molecular structures using a range of general-purpose force fields (CLP, UNI, DreidingII, Momany).
To complement this, the CCDC science team has worked on testing the performance of these force fields, preparing a benchmarking report against experimental and quantum mechanical-calculated (QM) data (to be submitted for publication soon).
Topics Covered
An overview and demonstration of the Crystal Optimiser and Molecule Optimiser functionalities.
Description of work carried out on benchmarking force field results against experimental sublimation enthalpies and QM relative stabilities.
Conclusions drawn from the benchmarking exercise, and subsequent recommendations for force field applications.
Key Takeaways
You will learn how to use Crystal Optimiser and Molecule Optimiser within the Mercury UI to:
optimise and calculate lattice energies of crystal structures.
optimise and calculate CSD-derived scores of molecular geometries extracted from crystal structures.
You will unnderstand how the implemented force fields perform against experimental and QM data.
Who Should Attend
Crystallographers interested in applying 鈥渓ight鈥� computational chemistry methods.
Solid form scientists interested in studying the relative stabilities of polymorphs.
