adsorption minimum for surfaces via mongo query

ulissigroup / GASpy

GNU Lesser General Public License v3.0

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adsorption minimum for surfaces via mongo query #62

Closed zulissi closed 6 years ago

zulissi commented 6 years ago

If the predictions live in the catalog, it may be possible to quickly find the minimum energy for each combination of mpid/miller/etc via a simple mongo query

Maybe not worth it due to possible complexities (dft vs predictions etc)

ktran9891 commented 6 years ago

I made a function to do this: d8ea26160f794c98349792a1eed7a86fbddb7079