[Cod-bugs] COD + API

[Guilhem Dezanneau]

OK thanks
I will try this.
 
 
Regards
Guilhem


Le Lundi, Novembre 18, 2024 14:20 CET, Andrius Merkys <andrius.merkys at gmail.com> a écrit:

 
Hi Guilhem,

On 2024-11-18 14:57, Guilhem Dezanneau wrote:
> I finally succeeded in downloading cif files through the API.
> 
> I think i used the Optimade interface instead of the normal API.

Happy to hear you have managed to sort this issue out.

> I have an additional question if you are now available.
> 
> I would like to remove the phases in my list, that are too close to each 
> other.
> 
> I have some tool in pymatgen to identify similar phases.
> 
> BUT i Would like to know if there is a way to have some information on 
> the quality of the cif file.
> 
> In other words, how I can classify the different phases to keep the “best”.

It depends a lot on what one considers the "best". If you are interested 
in quality of the crystallographic structure, you may pick a structure 
with the lowest crystallographic R factor (CIF data item 
'_refine_ls_R_factor_all').

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.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.crystallography.net/pipermail/cod-bugs/attachments/20241118/b1fe4876/attachment.htm>