Crystal structure of 3,5-dinitrobenzoic acid and Tröger’s base, which was successfully predicted by a number of methods in the blind test
This press release and this News and Views article in Nature describe some of the highlights of the latest test and a full paper will be out soon, followed by research papers from each of the groups. This will include one from scientists here at the CCDC. We set out to answer the question ‘Can’t you just look at similar structures and make a guess?’ The answer - Well no, you can’t! But we have been working on a probabilistic approach to generate and rank plausible structures, learning what we can from over 800,000 entries in the CSD. Results are encouraging and may well complement the stunning successes we see with energy based approaches.
Will crystallographers be out of a job? Not just yet. For some of these systems it’s still much easier just to do the experiment!