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google-deepmind / materials_discovery

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Are the nequip and GNoME models meant to be identical? #4

Closed AntObi closed 7 months ago

AntObi commented 7 months ago

Hi,

I just wanted to check if the nequip and GNoME models are meant to be identical, as the two Python files in the model directory are identical as shown in the the diff below image

amilmerchant commented 7 months ago

Hi! Apologies but I messed up migrating some files in open-sourcing. I have fixed gnome.py which is meant mostly for utilities and have started adding the crystal energy model in crystal.py and gnn.py.

There may be some cleaning up of the files over the next few days but the definitions are a good place to start.