Adding theoretical structure dictionaries to the COMCIFS stable

[Peter Murray-Rust]

Generally in favour. I assume that "structure" means regular crystal
structure of small molecules/atoms. (I don't think we want to get into
surfaces, nanoparticles, materials etc. - at least not at this stage.) .
"conformer" suggests that this is driven by organic structures (e.g. of
drugs) but of course there are many other computed structures (MOFs,
systematic inorganics (AmBn, etc.)). It is easier to turn the computational
handle than do diffraction!

I'm not heavily involved in this but got invited to 2-3 materials workshops
about 2 years ago (MADICES, OPTIMADE and others I forget). These projects
are trying to develop ontologies but I suspect they may only last the
length of funding. They may want to add:
* computational method (this is not standardised and often restricted by
software vendors - this may be getting better)
* properties - which is huge and also not standardised.

So unless the remit is well-defined expect pressure to make it wider and
messier than can be supported. The CCDC initiative will be a useful guide
but a small part of the potential field.

P.


-- 
"I always retain copyright in my papers, and nothing in any contract I sign
with any publisher will override that fact. You should do the same".

Peter Murray-Rust
Reader Emeritus in Molecular Informatics
Yusuf Hamied Department of Chemistry
University of Cambridge
CB2 1EW, UK
+44-1223-336432
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