Date: 26 August 2024

Time: 9:00 - 16:00

Venue: University of Padova - DIBIO Fiore di Botta

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Organizers: Ilaria Gimondi (CCDC, UK)

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The Cambridge Structural Database (CSD) contains a wealth of information that can be used to derive new knowledge. You can use this resource to extract invaluable insights from the over one million crystal structures, informing and accelerating your research and development.

In this hands-on workshop, we will explore how you can search effectively the CSD and present to you tips and tricks for visualization and analysis with our software Mercury. We will then introduce you to functionality from the CSD Portfolio to help you perform sophisticated analysis of molecular geometry, intermolecular interactions, and particle properties. You will learn more about solid state analysis and about how Particle Informatics tools can enable you to leverage the wealth of data in the CSD to provide insight into structural features that are important to mechanical properties.

This will be a hands-on interactive session with presentations, demonstrations and you will get the opportunity to use the software with hands-on exercises. Participants are encouraged to bring their own laptops and a temporary licence for the CSD package will be provided if necessary.

In this one-day workshop you will:

• Learn how informatics and data-driven approaches can be used to understand the solid state.

• Familiarise yourself with the CSD searching features (ConQuest / WebCSD).

• Explore what tools are available in Mercury to assess the stability of a structure and to investigate particle properties.

• Learn how to use Mogul from Mercury to perform a geometry check.

• Learn how to use Full Interaction Maps to analyse a structure.

• Learn how to use functionality from CSD-Particle to gain insights into particle properties.

The workshop is presented by the  Cambridge Crystallographic Data Centre (CCDC), the non-for-profit organisation that curate the CSD and develop the CSD Software. 

 

REGISTRATION: FREE

Register on the ECM34 website together with the congress.

FEES and INFORMATION
 

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PRELIMINARY PROGRAM

9 - 10:30 Searching and visualisazing structures in the CSD

10:30 - 11:00 coffee break

11:00 - 12:30: Analysing molecular geometries with Mogul and assessing intermolecular interactions with Full Interaction Maps (FIMs)

12:30 - 13.30 lunch 

13:30 - 16:00: Investigating particle properties with CSD-Particle