High throughput way for crystal structure visualization?


I have this long list of POSCARs/CIFs and I want to get a snapshot of each one and save it as a file (VESTA-like). Do you guys know any options that might help me?


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I’d guess that the crystal toolkit will have functionality like that. However, I am not sure what the rough timeline for the release is? @mkhorton

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Hi @Elton, @peterschindler,

Yes, this is definitely something we had planned with Crystal Toolkit. For our purposes, we’d like to be able to take static image snapshots for all materials in our database.

Crystal Toolkit takes care of creating the geometric primitives representing your crystal (bonds, polyhedra, etc.) and then we have a few renderers available to draw those primitives. The value-add that Crystal Toolkit gives us over other options is that we can natively support a lot of pymatgen features, e.g. choose our bonding algorithm, choose to color-code by site properties etc. The idea is definitely that when this is all packaged up for an end user that this would be a very simple command to go direct from CIF to image.

For now, you can drag-and-drop CIFs or POSCARs into the Crystal Toolkit web app and click “Download Image” to get an image, it’ll probably be a little tedious to do manually.

Otherwise I can’t give a date for when this is ready except to say that development is active, progress is being made, and we’re looking forward to being able to share it when it’s ready :slight_smile:



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