Suggest test examples for OPTIMADE queries

[sauliusg]

Create and post here suggestions what could be used for testing OPTIMADE and what could be showcased in the paper.

[ml-evs]

• ?filter=chemical_formula_anonymous="AB" Skyscanner Link

[sauliusg]

https://www.crystallography.net/cod/optimade/references/1000000 https://www.crystallography.net/cod/optimade/structures/2000000 https://www.crystallography.net/cod/optimade/structures?filter=elements+HAS+%22He%22 https://www.crystallography.net/cod/optimade/structures?page_offset=3

NB. Need to check v1.0.0 compliance... :)

https://www.crystallography.net/cod/optimade/v0.10.0/references/1000000

The v1.0.0 is not yet out, so we do not have a:

https://www.crystallography.net/cod/optimade/v1/references/1000000

...

[ml-evs]

Another potential query discussed:

• ?filter=chemical_formula_anonymous="A2B" AND nperiodic_dimensions = 2

[giovannipizzi]

A possible set of three queries that:

• are more and more strict, as suggested by @gjc29
• probably (?) the last one cannot be expressed as a single query?
• hopefully can return more than zero results on most databases (if not exactly this query, some simple modification of it)

Query 1:

elements HAS ALL "O"

Query 2:

elements HAS ALL "O" AND elements LENGTH 2

Query 3:

elements HAS ALL "O" AND elements LENGTH 2 AND nsites=4

I tested this with the Materials Cloud OPTIMADE client by @CasperWA, using the Raw tab.

E.g. for the Materials Cloud -> High-throughtput Wannierisation DB, I get respectively 1190, 138, and 39 results.