[Cod-bugs] COD + API

[Andrius Merkys]

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

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