[sdpd] Blind test

[Armel Le Bail <alb...@cristal.org>]

W.D.S. Motherwell from the CCDC presented the results of
a blind test of crystal structure prediction (CSP2001) at
ECM20 :
http://www.ch.uj.edu.pl/ecm2001/abs/om4/om4o1.htm

This is not the first blind test, and there was already at least
a CSP1999.

It is probably not too much difficult for the CCDC to 
convince people to delay their publication till the end
of such a blind test which can be organized in a few
months by the Internet help.

Since only the chemical molecular diagram is provided,
the crystal structure prediction consists in finding the cell,
the space group and the atomic coordinates. This is maybe
more a "packing prediction" than a structure prediction.
A full structure prediction would be from a chemical formula
only, for inorganic compounds as well, without any diffraction
data, but knowing the synthesis conditions (pressure, temperature).

Anyway, we are still waiting for a second SDPD Round
Robin. Maybe a joint CSP/SDPD blind test would be
feasible, by using the same samples (providing powder
patterns calculated with typical synchrotron resolutions -
if not experimental powder patterns - with and without
chemical molecular diagrams) ? The DASH program is
a CCDC product, after all.

Armel Le Bail
http://www.cristal.org/course/

PS - Structure predictors were invited to participate to
the 1998 SDPD Round Robin. Even giving the cell and the
space group, no success was reported.

PS2 - The CSP2001 proposed 3 compounds to 17 participants.
3 success are reported for both samples 1 and 2, and none for 
sample 3. 


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