Free Virtual Workshop: Discover new Mercury features for crystal optimisation and interaction networks
Learn crystal structure optimisation and interaction network analysis with the latest Mercury features in this free hands-on virtual workshop.
Tuesday, 3rd Nov 13:30–15:15 GMT
Discover the latest functionality in Mercury in this free 90-minute virtual workshop. Learn how to optimise crystal structures and molecules, and explore powerful tools for visualising complex interaction networks. Whether you are preparing structures for computational studies or investigating intermolecular interactions, this hands-on session will help you get more from your structural data.
Crystal structure and molecular optimisation can improve the quality and consistency of computational modelling results. Through Mercury’s Interaction Network tools, you can also identify and visualise the intermolecular interactions that influence crystal growth, stability, and other important solid-state properties. Join our expert tutors to gain practical experience with these advanced Mercury features and discover workflows you can apply to your own research.
What we will cover
We will look at recently released advanced functionality in the CCDC’s software Mercury in the areas of structural optimisation and interaction networks visualisations. The session will include presentations and demonstrations by CCDC’s expert tutors, and a hands-on part for you to try the software, with the tutors available to help you and answer your questions.
You will learn
- Basic concepts about intermolecular potentials and how they are used to calculate lattice energies of molecular crystals.
- How to use Crystal Optimiser and Molecule Optimiser in Mercury to:
- optimise and calculate lattice energies of crystal structures.
- optimise and calculate CSD-derived scores of molecular geometries extracted from crystal structures.
- How the implemented force fields perform against experimental and QM data and how to critically evaluate the results of your optimisations.
- How to use Interaction Networks to see how intermolecular interactions propagate in your crystal structure.
- How to use Interaction Networks to estimate the shape of your crystals and their mechanical properties.
We will have hands-on activities to teach you how to use these functionalities on your structures and structures in the CSD.
The workshop will be recorded, and all registered participants will have access to the recording.
Software requirements
As this is an interactive workshop, you will need Mercury installed and activated with a valid CSD license (CSD-Material or CSD-Enterprise).
All academic licenses include the full range of features covered in this workshop. If you are unsure whether your institution already has a license, please contact us via the form on the Contact Us webpage.
Entry requirements
This workshop is open to everyone who wants to learn hands-on how to use Mercury to look at interactions and optimise crystal structures.
Familiarity with navigating Mercury would be ideal. If you have no prior experience with Mercury, you may find the following free course helpful: Visualisation 101 – Visualising structural chemistry data with Mercury.
Who should attend
- Structural and formulation scientists.
- Research scientists concerned with structural stability.
- PhD and post-doc researchers interested in polymorphism and crystal engineering.
- Solid form scientists working in the pharmaceutical and agrochemical industries.
- Scientists involved in polymorph assessments.
- Academic and industrial chemists interested in exploring molecules in the solid form.
- Industrial scientists using structural informatics to design new materials.
- Educators looking to incorporate the CSD into their teaching.
If you have any questions, feel free to contact us via our webpage. We’re happy to help.