[Cod-bugs] How to Tell if a Structure is Theoretical?

[Andrius Merkys]

Hi Dana,

On 2025-02-10 20:30, Dana O'Connor wrote:
> I'm trying to assemble a database of theoretical (i.e. unsynthesized 
> structures) with some contributions from the COD. I wasn't sure how to 
> tell if a structure was theoretical or was an "actual" crystal structure?

Theoretical structures in the COD are marked with CIF data item 
'_cod_struct_determination_method' value 'theoretical'. Thus if you are 
trying to determine this from CIF files, look for the following CIF data 
item and value pair:

_cod_struct_determination_method theoretical

If you are working with COD's SQL database, in 'data' table there is a 
field named 'method', which for theoretical structures will have value 
of 'theoretical'. Other values or NULL mean that the structure is (most 
likely) experimental.

If you are working with COD search page 
(https://www.crystallography.net/cod/search.html), theoretical 
structures are excluded by default.

Hope this helps,
Andrius

-- 
Andrius Merkys
Vilnius University Institute of Biotechnology, Saulėtekio al. 7
LT-10257 Vilnius, Lithuania

-- 
This message has been scanned for viruses and
dangerous content by MailScanner, and is
believed to be clean.