[mkhorton]

Love COD, very nice to see them on the front page :-)

Along similar lines, we maintain an open database of crystal structures ourselves at the Materials Project (materialsproject.org) at Lawrence Berkeley National Lab, which includes high-quality calculations of the electronic structure of each crystal structure so that you can do queries for the specific properties you need for your application. We're currently working alongside the Crystallography Open Database and several other databases to develop an API spec so that all similar databases can be queried in a common way: https://github.com/Materials-Consortia/optimade

If it's ok to offer an ad here, we're actually looking for someone to join our team. The calculations we offer at the Materials Project are the results of millions of CPU hours of computation, so it becomes very important that we're able to synthesize this data in a way that's approachable and understandable and then share this data effectively with other researchers, students and members of the public who might want to use it. We need help with this and we're hiring a web developer at the moment: https://news.ycombinator.com/item?id=23381358

[ylem]

The materials project has experimental and theoretical structures. On the experimental side, how does it compare to ICSD? How up to date is it in comparison? I love the API for the materials project!

[mkhorton]

> I love the API for the materials project!

Ah, so happy it's useful to you!

We're working on a new API internally too (based on FastAPI) that will hopefully bring better documentation along with it, so stay tuned for improvements.

> On the experimental side, how does it compare to ICSD?

We have pretty good coverage of ICSD and other experimental databases, and we continue to process and calculate new materials as they're discovered. We also calculate ordered approximations of disordered structures too, but this is an area where we could improve.

We also provide a capability where users can upload crystal structures we don't have and we calculate those too (with credit going to the original uploader).

[ml-evs]

I must admit I didn't expect OPTIMADE to hit HN before it hit arXiv!

[mkhorton]

Hey Matthew! Small world :)