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 hello@ccdc.cam.ac.uk
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.