A joint CSD and ICSD workshop Depositing, searching and visualising organic, metal-organic and inorganic structures


Hosts  The Cambridge Crystallographic Data Centre (CCDC) and FIZ Karlsruhe email contact


Session One: Depositing and publishing data through the CSD and the ICSD

Length: 90 mins

Time: 9:00-10:30am

Workshop synopsis: Structural databases such as the Cambridge Structural Database (CSD) and the Inorganic Crystal Structure Database (ICSD) contain a wealth of information that can be used to derive new knowledge. In this session we will introduce you to the CSD and the ICSD you will learn how to deposit small molecule structural data using our joint deposition service. You will get the opportunity to deposit example data, learn how to check the novelty and integrity of your data and how to access, edit and revise your structures. This workshop is designed for beginners but will include some advanced tips and tricks for more familiar users.


Session Two: Searching and visualising metal-organic structures in the CSD

Length: 90 mins

Time: 11:00-12:30pm


Workshop synopsis: The CSD Software enables you to search, visualise and learn from over a million published structures. In this workshop we will explore tips and tricks to search and analyse metal-organic structures. You will learn how to construct search queries, how to filter and combine your results and how to export and visualise hitlists in Mercury. You will also get the opportunity to use the software with tutors available to help during the hands-on exercises.  This workshop is designed for beginners of the CSD but will include some advanced tips and tricks for more familiar users including information on programmatic searching across the CSD using our CSD Python API. The focus will be on exploring metal-organic structures, but a lot of the same techniques can be used to explore the organic part of the CSD too if that is your area of research.


Session Three: Searching and visualising inorganic data in the ICSD

Length: 90 mins

Time: 13:30-15:00pm


Workshop synopsis: The ICSD contains a nearly complete list of known inorganic crystal structures. The ICSD data is thus comprehensive, curated, and the perfect basis for finding answers to questions in inorganic materials research. Especially recently, the content of ICSD has been significantly expanded. We will show what content you can expect (inorganic, metal-organic and theoretical structures) and how this can be used for your research. This workshop will provide an overview of the various ways to search ICSD. Different search strategies the combination of search results, use of keywords or structure types will be shown. The classical interface as well as the use of the ICSD API will be demonstrated with examples.


The workshop is intended as an introduction for beginners, but more advanced topics will also be addressed - the focus will be on newer features and content.


Session Four: Joint panel discussion

Length: 45 mins

Time: 15:15-16:00


Facilitated discussion and a more in-depth question and answer session.