Maybe ComENet is not structure invariant?

divelab / DIG

A library for graph deep learning research

https://diveintographs.readthedocs.io/

GNU General Public License v3.0

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Open StefanIsSmart opened 3 months ago

StefanIsSmart commented 3 months ago

When we use original xyz and xyz + 10 (just translation) The output is different.

StefanIsSmart commented 3 months ago

I change the forward process, and pass in the batch, xyz and atom type. We can find the result is different between to same structures.