search

mala-project / malada

MALA Data Acquisition: Helpful tools to build data for MALA.
https://mala-project.github.io/malada/
BSD 3-Clause "New" or "Revised" License
1 stars 1 forks source link

Automatically download CIF files in SuperCellProvider #23

Closed timcallow closed 1 year ago

timcallow commented 1 year ago

This PR allows users to automatically download a CIF file using the materials project API, just by specifying an element and crystal structure.

First, the database is searched to find all possible combinations of that crystal structure and element. If none are found, an exception is raised. If more than one are found, it first tries to filter by selecting only those structures which are experimentally verified. If there are no experimentally verified structures, or more than one, it selects the structure with minimal energy.

Note: it requires users to register for a materials project account (which is free), and then save their API key somewhere.

timcallow commented 1 year ago

@RandomDefaultUser please assign yourself and have a look!

RandomDefaultUser commented 1 year ago

Looks good to me - let's merge and test the API in practice to see if there are things we may have missed and have to redo later.