Go Back   Science Forums Biology Forum Molecular Biology Forum Physics Chemistry Forum > General Science Forums > Chemistry Forum
Register Search Today's Posts Mark Forums Read

Chemistry Forum Chemistry Forum. Discuss chemical reactions, chemistry.


Predicted Crystallography Open Database (PCOD)

Predicted Crystallography Open Database (PCOD) - Chemistry Forum

Predicted Crystallography Open Database (PCOD) - Chemistry Forum. Discuss chemical reactions, chemistry.


Reply
 
LinkBack Thread Tools Display Modes
  #1  
Old 12-02-2003, 10:32 AM
Armel Le Bail
Guest
 
Posts: n/a
Default Predicted Crystallography Open Database (PCOD)



Hello,

It is anticipated that predicted/enumerated crystal structures
may soon (during the next decades) exceed in number the
really determined ones.

It is believed that the "one stucture - one publication" which
is almost the rule for the real crystal data will never be applied
for the virtual ones.

Therefore, it is offered room for storage of these predicted or
enumerated crystal structures at a new database, the PCOD
(Predicted Crystallography Open Database), a subset of the
COD containing real structures :
[Only registered users see links. ]
As a beginning, PCOD contains an enumeration of 150 SiO2
polymorphs built up by following geometrical rules. Predicting
software should propose in first place in their lists the really
observed compounds. This is the case of the GRINSP beta
version which always places quartz, tridymite, cristobalite, EDI,
ABW, BIK, JBW, SOD, YUG, etc, at the first places of the smallest
predicted cells, with parameters close to the real ones.

The next step for PCOD, if high standards are attained in the
quality of the predicted models, is to produce a set of predicted
powder patterns usable by search-match software. Thanks to
the PCOD, phase identification would be extended to the hitherto
unknown compounds, saving time in difficult structure determinations.
But that dream is far from being realized yet, in spite of thousands
of predicted crystal structures listed in the past 20 years (including
thousands of zeolites).

So, do not only mention and show nice pictures of your huge quantities
of predicted crystal structures in your manuscripts, also deposit their
atomic coordinates at PCOD, as CIF files ! Thanks.

The COD Advisory Board


Reply With Quote
Reply

Tags
crystallography , database , open , pcod , predicted


Thread Tools
Display Modes

Posting Rules
You may not post new threads
You may not post replies
You may not post attachments
You may not edit your posts

BB code is On
Smilies are On
[IMG] code is On
HTML code is Off
Trackbacks are On
Pingbacks are On
Refbacks are On

Forum Jump

Similar Threads
Thread Thread Starter Forum Replies Last Post
PLACE (plant cis-element motif) database: final release Kenichi Higo Arabidopsis and Plant Biology 0 02-01-2007 11:56 AM
Open position at Roche in the X-Ray Crystallography group (Nutley,NJ site) Fais, Randi Protein Forum 0 12-08-2006 03:56 PM
Sci.chem FAQ - Part 2 of 7 Bruce Hamilton Chemistry Forum 0 01-15-2004 09:07 AM


All times are GMT. The time now is 01:53 AM.


Powered by vBulletin® Version 3.8.4
Copyright ©2000 - 2014, Jelsoft Enterprises Ltd.
Copyright 2005 - 2012 Molecular Station | All Rights Reserved
Page generated in 0.11917 seconds with 16 queries