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Any interest in adding the Alexandria database through the optimade api?

Open JonathanSchmidt1 opened this issue 8 months ago • 0 comments

When reading the optimade paper I saw a mention of Xerus and was wondering if it might be interesting for you to include the Alexandria database https://alexandria.icams.rub.de/ . It's basically a result of ML accelerated high-throughput searches for stable crystal structures. The calculation parameters are compatible with the materials project and it contains around 4.5M relaxed crystal structures (convex hull of 115k structures, ~850k below 50meV/atom). As it's accessible through the Optimade api it should be very simple to add, the only change to e.g. oqmd would be the provider url and to use _alexandria_hull_distance instead of the oqmd one. best, Jonathan

JonathanSchmidt1 avatar Jun 09 '24 20:06 JonathanSchmidt1