Blog - The Cambridge Crystallographic Data Centre (CCDC)

Behind the scenes of the CSP Blind Test

Lily Hunnisett – Tue, 24 Aug 2021 17:11:00 GMT

How many groups took part in the first challenge of the 7th CSP Blind Test? What kind of experimental work goes on behind the scenes? Read on for answers, and an interesting Q&A with a team from Catalent. Catalent is a development and manufacturing partner that has provided the high-quality experimental data for this test of crystal structure prediction (CSP) methods.

CSP Blind Test Structure Reveal - Target XXXII

Lily Hunnisett – Mon, 12 Jul 2021 09:31:00 GMT

Here, we reveal the 2D chemical structure of one of the most challenging systems included in CSP Blind Test history. Excitingly, it is much more representative of the complex-natured pharmaceutical compounds that are commonly encountered in the present day.

CSP Blind Test Structure Reveal-Target XXXI

Lily Hunnisett – Fri, 28 May 2021 10:39:00 GMT

Here we reveal the 2D chemical structure of target compound XXXI, some surprising facts about agrochemicals, and how this Blind Test challenge tests CSP methods.

Supporting the Crystal Structure Prediction (CSP) community

Suzanna Ward – Mon, 17 May 2021 09:02:00 GMT

In 2019 we started exploring how the CCDC’s experience in data management and standards could best serve the data needs of the Crystal Structure Prediction (CSP) community. Around 18 months on, we wanted to share the outputs so far, how you can get involved, and what you can expect to see from us in the future.

CSP Blind Test Structure Reveal - Target XXX

Lily Hunnisett – Thu, 15 Apr 2021 09:36:00 GMT

Can crystal structure prediction (CSP) be used to computationally design multi-component materials? This is the question that target compound XXX poses to participants in this current CSP Blind Test.

What is Crystal Structure Prediction? And why is it so difficult?

Jason Cole – Fri, 09 Apr 2021 14:36:00 GMT

The following blog summarizes my presentation on Crystal Structure Prediction (CSP).

Why computational chemists should follow CSP developments?

Lily Hunnisett – Fri, 26 Mar 2021 08:55:00 GMT

The balance between computational efficiency and accuracy is often a tricky thing to get right, and knowing which types of methods are available and what they're capable of can be difficult to summarise and keep up with. With the continuous increase in computational technologies and access to more powerful HPCs, CSP methods are providing greater insights to solid-state materials than ever before. With their applications growing (fast!), the wider computational chemistry community may want to keep an eye on CSP developments and what's next for this expanding research area.

Tech giants take on the big problems in science - but are they ready for crystal structures?

Jason Cole – Tue, 06 Oct 2020 09:59:00 GMT

Registration opened today for the 7th CSP Blind Test - the leading challenge in crystal structure prediction. In 1988 Nature editor John Maddox called it "one of the continuing scandals in the physical sciences" that we could not take a 2D molecular structure and predict it's 3D form. This particular puzzle in computational science continues to challenge some of the best practitioners and developers of computational chemistry. Although tech giants have been turning their hand to scientific problems like protein folding, CSP is a very different kind of problem, and might just be a tougher nut to crack.

Paper Spotlight; Structural Rugosity in Crystallisation

Jason Cole – Fri, 11 Sep 2020 14:00:00 GMT

The field of Crystal Structure Prediction (CSP) has grown dramatically over the last few decades, but today I want to highlight a recent paper which takes a new approach. The recent publication from Montis et al makes use of new informatics tools to assess surface roughness (rugosity) and proposes a relationship between this and ease of crystallisation.

CSP Blind Test - Best Ever Results!

Colin Groom – Thu, 05 Nov 2015 00:00:00 GMT

One of the most exciting events we hold at the CCDC are our blind tests of crystal structure prediction (CSP) methods. This one turned out to be the best yet. CSP is a really attractive problem as the challenge is beautifully simply to express, but monumentally difficult to solve. Perhaps this is why the entire CSP community comes together every few years, often pooling resources, to have a crack. It’s a wonderful model that could be applied to all sorts of challenges in chemistry and other areas of science.

Blog CSP Blind Test

Behind the scenes of the CSP Blind Test

CSP Blind Test Structure Reveal - Target XXXII

CSP Blind Test Structure Reveal-Target XXXI

Supporting the Crystal Structure Prediction (CSP) community

CSP Blind Test Structure Reveal - Target XXX

What is Crystal Structure Prediction? And why is it so difficult?

Why computational chemists should follow CSP developments?

Tech giants take on the big problems in science - but are they ready for crystal structures?

Paper Spotlight; Structural Rugosity in Crystallisation

CSP Blind Test - Best Ever Results!

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