API search engine for specific compounds in NOMAD

NOMAD and FAIRmat
1

Dear all,

I am currently trying to write a code in API to extract compounds that contain CO3 and OH groups in NOMAD database. The problem is that I just need to extract compounds without having the repetition from different methods of calculations.

Thanks for your help in advance!
Mohammad Monir

2

Hi there @mohammad_monir

Thanks for getting in touch.

So to answer your question, first I want to say that NOMAD is not a curated database. The data you will find there is not like in other curated dbs, e.g., Materials Project, in which you can search a material and you will get an unique result. But rather, NOMAD works with a lot of data and it is the filters the ones responsible to lower the number of entries. This means that, if you only query for data containing those groups, you will get a bunch of entries, probably coming from different parameters, codes used, methodologies, etc., as you anticipated. Thus, the only way of getting an unique entry is to keep applying filters until you find the desired data.

Now, NOMAD has a semi-curated version called “Encyclopedia”. However, this is pretty outdated, and we are not currently developing anything there. This is the link: NOMAD Encyclopedia, but again, I am not sure you will find updated data there.

I hope this answers your question. Let us know if something is unclear or you need more help :slightly_smiling_face: