Andrius Merkys

@BobHanson > Yes, sorry, I was on my phone and, ah, still in bed... Meant to follow that with: "That said, the more use of associative arrays, the more easily...

This might be slightly off-topic, but how does one get atom bonding out of QM calculations? Can existence of bonds/their types be objectively detected via QM, or would one need...

Suggestion for a queryable property: * distance between Voronoi neighbours * coordination number per site

I agree that "nonempty formula" part of this discussion boils down to whether OPTIMADE allows structures with 0 atoms or not. To me it seems that for structures with 0...

> InChI and InChI key are supposed to be more standard (and InChI keys _must_ be queryable as strings, otherwise thye make no sense...); but in our hands InChI conversion...

[PubChem](https://pubchem.ncbi.nlm.nih.gov), database of chemical molecules.

During 2023 workshop a question surfaced about how CC-BY 4.0 requirements are supposed to be met by OPTIMADE aggregators. In particular, there is a need to formally attribute a database...

Thanks for an interesting link @blokhin. I was not aware of GraphQL drawbacks before.

> > Instead, the entries in the collection could be retrieved via a query that checks if the id of an entry is in a list of ids supplied by...

With the merging of #473 this should be much more easier to implement now: 1. Fork https://github.com/Materials-Consortia/definition-provider-template as `optimade-namespace-cif` 2. Create an automated tool to convert CIF dictionaries to property...