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jlaw9 / crystal-gnn

Work in progress on graph neural networks for crystal energy prediction
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find crystals that relax with small cosine distance from a prototype with a different composition type #5

Closed pstjohn closed 1 year ago

pstjohn commented 2 years ago

https://gist.github.com/pstjohn/f3dcd91b3717e20bce5f00885f274f18