[sdpd] Structure prediction

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

Hi,

The exploration of all space groups with GRINSP searching
for 3D N-connected frameworks (N = 3, 4, 5, 6), and mixte
frameworks is progressing slowly. ~70 New predictions for
neutral SiO2, AlF3 and electrically charged [Si/Al]O2, [Al/Ca]F3,
[Al/Na]F3 in cubic space groups were added in PCOD.
See some selected nice pictures at :
               http://www.cristal.org/grinsp/nice.html
Search will continue with lower symmetries (results in hexagonal
and trigonal in two or three months... : one guy, two processors).

With 540 predicted structures, PCOD is a dwarf compared to
the brand new database of hypothetical zeolites (several guys,
64 processors):
               http://www.hypotheticalzeolites.net/
114010 structures in the Bronze database
33652 structures in the Silver database
Nothing yet in the Gold database which will contain unique models.

PCOD contains already unique models (almost...;-),
the coordination sequence (CS) is used for not predicting twice
the same model. However, the CS is not sufficient (for instance
LTA and RHO have the same CS).

Armel

GRINSP : http://www.cristal.org/grinsp/
PCOD : http://www.crystallography.net/pcod/




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