[sdpd] GRINSP : inorganic structure prediction

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

Hi Alan,

>iii) I would also not bother with proposed predicted lattices as they
>may be of a simple indexing nature.

Well, I must disagree. Have a look at GRINSP (Geometrically
Restrained INorganic Structure Prediction) :
                    http://www.cristal.org/grinsp/
This is a beta version 0.9, but it can already "predict" a huge
quantity of complex structures with one simple formula : SiO2.

Not sure if the name is chosen as carefully as a perfume
name ;-). There are so many new crystallography software
per year that a name is now quite hard to select.

A database of "predicted" structures will appear soon as a
subset of the COD (~200 entries for next monday or tuesday,
predicting only < 2000 A**3 cells for the moment ;-).

If some volunteer (Lachlan ??) could test GRINSP in order to
"predict" some zeolites or dense phases, and could simulate
the powder patterns with statistical noise (and peak position
small errors), then he could send these data as one of the next
UPPWs (so I could participate to the round robin - the interest
of UPPWs from ICDD is that I do not have the solutions, though
you may complain that I have more time to solve them and that
I can look at your results before to decide what will be the
McMaille output...).

Have fun with GRINSP ! The software which eliminates the need
for chemists and for indexing software ;-).

Armel



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