Dear colleagues,
as I am going to the 23rd Congress of IUCr this year, I though that this
would be a good opportunity to present TCOD to crystallographic and
chemical community there.
Unfortunately, the deadline of abstract submission is tomorrow,
2014-02-11, so I need a short feedback from you ASAP... I apologize for
such a short notice.
At this stage, TCOD poster/talk is not to present some spectacular
results, but rather to inform community and to make sure that everyone
is invited, so that nobody is excluded. Only in this case will the TCOD
have its value.
I attach a project of an abstract and an author list. If you do not
mind, I present the abstract as a presenting author and thus put my name
first; otherwise the list is alphabetical. If the NWchem people, or
anyone else, would wish to participate and to provide their input about
computational data representation and ontologies, I'd be glad to include
them as co-authors. At the moment, I have included people on the tcod
mailing list (except that I do not know the full name of , and Peter and
Nicola with whom we discussed TCOD in detail; I hope you will
participate :).
Since we are a new team, I'll do as follows:
a) those who e-mail me till tomorrow (2014-02-11) that they participate
in the presentation I leave on the author list;
b) those people who do not agree or *do not reply* by 2014-02-11 I will
leave out as not consenting with their authorship;
c) If no one from the theoretical community replies, I'll probably
refrain from submitting the abstract.
d) If you join the team, I'll submit the abstract and the author list
tomorrow, on 2014-02-11.
Me, Andrius and Antanas will do all the technical editing of the poster
or slides; any comments on the text from you are welcome (but please
keep in mind that the abstract is limited to 2000 chars). The most
important contribution from you wold be the ideas:
-- how to describe the computation data so that it is useful and
reusable (what parameters need to be specified for different methods)?
-- what quality criteria do we want to put on structures in TCOD (and in
general on published DFT and other structures)? In other words, what
computed structures will we be happy with?
After the abstract submission we will have some time to polish TCOD
policy details, data dictionaries (initial version can be found here:
http://www.crystallography.net/tcod/cif/dictionaries/) and software
pipeline (we will take care of this last bit in Vilnius, but
participants are welcome :).
Regards,
Saulius
--
Dr. Saulius Gražulis
Vilnius University Institute of Biotechnology, Graiciuno 8
LT-02241 Vilnius, Lietuva (Lithuania)
fax: (+370-5)-2602116 / phone (office): (+370-5)-2602556
mobile: (+370-684)-49802, (+370-614)-36366
As computational chemistry methods enjoy unprecedented growth,
computer power increases and price/performance ratio drops, a large
number of crystal structures can today be refined and their properties
computed using modern theoretical approaches, such as DFT, HF, QM/MM,
MCMM methods. Availability of several open source codes for
computational and quantum chemistry and open-access crystallographic
databases enables large scale computations of material structures and
properties. We thus increasingly feel that an open collection of
theoretically computed chemical structures would be a valuable
resource for chemists, physicists, engineers and crystallographers. To
address this need, we have launched a Theoretical Crystallography Open
Database (TCOD, http://www.crystallography.net/). The TCOD database
sets a goal to collect a comprehensive set of computed chemical and
crystal structures that would be made available under Open Data
license and invites all computational to deposit their published
computation results or pre-publication data. Accompanied with a large
set of experimentally determined structures in the COD database, the
TCOD opens immediate possibilities for experimental and theoretical
data cross-validation, matching chemical structure with computed
chemical properties, and linking to numerous other chemical,
biological and medical databases.
To ensure high quality of deposited data, TCOD offers ontologies in a
form of CIF dictionaries that describe parameters of computed chemical
and crystal structures, and an automated pipeline that checks each
submitted structure against a set of community-specified criteria for
convergence, computation quality and reproducibility. The scope of
TCOD and validation tools make TCOD a high-quality, comprehensive
theoretical structure database, immediately usable in a broad range of
disciplines.
Saulius Gražulis and
Andrius Merkys and
Antanas Vaitkus and
Armel Le Bail and
Daniel Chateigner and
Giovanni Pizzi and
Linas Vilčiauskas and
L. Smrčok and
Marie-Bernadette Lepetit and
Nicola Marzari and
Peter Murray-Rust and
Riccardo Sabatini and
Stefaan Cottenier and
Torbjorn Bjorkman and
the Blue Obelisk + NWChem people...
Launching Theoretical Crystallography Open Database.
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