From andrius.merkys at gmail.com Mon Nov 18 12:49:53 2024 From: andrius.merkys at gmail.com (Andrius Merkys) Date: Mon, 18 Nov 2024 12:49:53 +0200 Subject: [Cod-bugs] COD + API In-Reply-To: <4653c-6729ef00-5b-268bc440@47490967> References: <4653c-6729ef00-5b-268bc440@47490967> Message-ID: <3a4d79e4-a865-406c-b7fe-b48a5d0d9610@gmail.com> Hi Guilhem, Sorry about the late reply. My answers are below. On 2024-11-05 12:10, Guilhem Dezanneau wrote: > I try to download some cif files from a list of elements, using the API > BUT I do not manage. > > I did it for phase identification and it seems to work but, for some > reason i don't understand, i cannot manage to do the same with a list of > elements. Could you please let me know what steps have you taken and what failures have you encountered? > Could you tell me how should look like the script get a response, for > instance to have all structures > > with only those two elements Zr and O. For this you would have to look for structures having Zr and O among the elements and limit the number of distinct elements to 2: https://www.crystallography.net/cod/result.php?el1=Zr&el2=O&strictmin=2&strictmax=2 Hope this helps, Andrius -- Andrius Merkys Vilnius University Institute of Biotechnology, Saul?tekio al. 7 LT-10257 Vilnius, Lithuania -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. From andrius.merkys at gmail.com Mon Nov 18 15:20:45 2024 From: andrius.merkys at gmail.com (Andrius Merkys) Date: Mon, 18 Nov 2024 15:20:45 +0200 Subject: [Cod-bugs] COD + API In-Reply-To: <82a0c-673b3980-41-3ef62fc0@40373556> References: <4653c-6729ef00-5b-268bc440@47490967> <3a4d79e4-a865-406c-b7fe-b48a5d0d9610@gmail.com> <82a0c-673b3980-41-3ef62fc0@40373556> Message-ID: <952eaae6-25a0-4d14-b01e-b32453d8f507@gmail.com> 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, Saul?tekio al. 7 LT-10257 Vilnius, Lithuania -- This message has been scanned for viruses and dangerous content by MailScanner, and is believed to be clean. From guilhem.dezanneau at centralesupelec.fr Mon Nov 18 15:34:37 2024 From: guilhem.dezanneau at centralesupelec.fr (Guilhem Dezanneau) Date: Mon, 18 Nov 2024 14:34:37 +0100 Subject: [Cod-bugs] =?utf-8?q?COD_+_API?= In-Reply-To: <952eaae6-25a0-4d14-b01e-b32453d8f507@gmail.com> References: <4653c-6729ef00-5b-268bc440@47490967> <3a4d79e4-a865-406c-b7fe-b48a5d0d9610@gmail.com> <82a0c-673b3980-41-3ef62fc0@40373556> <952eaae6-25a0-4d14-b01e-b32453d8f507@gmail.com> Message-ID: <82b02-673b4280-33-2fcf4a80@12835330> OK thanks I will try this. ? ? Regards Guilhem Le Lundi, Novembre 18, 2024 14:20 CET, Andrius Merkys a ?crit: ? 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, Saul?tekio 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: