IUCr Congress 2023
Date of Event
22 August 2023
You can expect a fantastic experience in Melbourne at the IUCr Congress 2023. Add to your calendar: 22 – 29 August 2023.
The CCDC is exhibiting, running workshops, presenting and chairing talks, and the CSD leaderboard.
Stay connected by visiting our events page and following us on social media. More information coming up soon.
CCDC Workshop: Using the CSD to go from data to discoveries
Date/Time: 22 August, 8 AM – 4 AM (local time)
How to deposit into and search the Cambridge Structural Database (CSD) and how to use crystallographic data from over a million structures to gain new insights for your research.
We will show you how to search the CSD using ConQuest, with advanced tips and tricks, and how to perform an in-depth geometry assessment of your structures using the functionality in our visualization and analysis software Mercury. We will introduce you to components in Mercury to perform sophisticated solid state analysis, intermolecular interactions, and crystal packing assessment to investigate structural stability. We will also guide you through the deposition process to upload your structure in the CSD, including enhancement steps to ensure it will be at its best for the rest of the community to learn from. On the way, expect hints and tips on creating stunning and effective images for your presentations and publications! You will try the functionality yourself with hands-on exercises.
Online and free tools for crystallographic symmetry handling and visualization
Date/Time: 21 August, 8 AM – 6 PM) and 22 August, 8 AM – 12 PM (local time)
This workshop will be co-presented by Ilaria Gimondi, CCDC Education and Outreach Coordinator, and developers from other organizations.
The workshop is intended for crystallographers, chemists, physicists, and materials scientists using crystallographic symmetry tools for structural analysis and/or visualization.
Comparing crystallographic data in the Cambridge Structural Database
Presenter: Natalie Johnson, Data Integrity Research Scientist
Session: Comparing Crystal Structures and Data
The Cambridge Crystallographic Data Centre (CCDC) curates around 60,000 small molecule organic and metal-organic crystal structures into the Cambridge Structural Database (CSD) each year.
We will present the processes developed to identify repeat determinations of existing CSD entries and the same experimental data modelled in different ways. We will explore the range of available data for comparison when crystal structures are added to the Cambridge Structural Database (CSD), how this data is utilised, and how it affects CSD structures. There are many challenges in correctly identifying similar structures, and identified that accurately capturing data at the outset can address this issue. We will discuss the ways in which the CCDC uses the expertise of crystallographers in the community to identify and link re-interpretations of crystal structures and make them available to users. Finally, we will highlight the various software available in the CSD Portfolio that can be used to compare data in the CSD or to compare user-generated structures to the CSD.
Software tools and algorithms for PXRD
Presenter: Jonas Nyman, Research and Applications Scientist
Session: New Software for Powder Diffraction
We will discuss methods for comparing crystal structures from a CSP to experimental PXRD data (AutoFIDEL).
Symmetry functionality in Mercury and the latest educational videos from CCDC
Presenter: Ilaria Gimondi, Education and Outreach Coordinator
Session: Teaching Crystallographic Symmetry for Materials Science
Symmetry is all around us: from flowers, snowflakes, honeycombs in the natural world to human-made tiles and buildings. Even though we are surrounded by many incredible examples, symmetry is a complex concept to teach and learn, especially as we delve into the realm of crystallography. This topic cannot be overlooked though: in crystallography symmetry operations are central in describing the arrangement of molecules in the structure, which in turn determines its properties. In this talk, we will focus on how resources and materials from the Cambridge Crystallographic Data Centre (CCDC) can support how you can learn about symmetry using the Cambridge Structural Database (CSD) and the wider CSD Portfolio of software.
Efficient crystal packing similarity algorithms for large sets of theoretically predicted structures
Presenter: Nicholas Francia, Postdoctoral Research Associate – Crystal Structure Similarity
Session: Different Approaches to Comparing Crystal Structures in Massive Datasets
Computational Crystal Structure Prediction (CSP) methods have evolved over the past few decades from studying small rigid molecules to being able to predict polymorphs of molecules of increasing molecular size and conformational complexity, attracting the interests of pharmaceutical and functional materials companies. This is reflected in the targets for the recent 7th CSP Blind Test, organized by the CCDC, featuring highly flexible molecules, multi-component systems, and challenging molecular sizes. CSP methods typically consist of a first-generation step that produces 103-106 structures, followed by a series of increasingly more accurate energy evaluations, with the highest-energy structures rejected at each stage.
In this work, we take advantage of the >100 000 computationally generated structures divided over 6 systems and produced by 28 research groups, in the recent 7th CSP Blind Test. Traditionally used analysis tools, such as the Crystal Packing and PXRD Similarity programs, have been employed together with the more computationally efficient Pointwise Distance Distributions method, which allowed full comparison of the sets in a reasonable time. Apart from the identification of theoretical-experimental structure matches, this analysis explores the agreement between different structure generation and ranking methods and identifies low-energy geometries common to many group sets.