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Maybe ComENet is not structure invariant? #250

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StefanIsSmart opened this issue Jul 19, 2024 · 1 comment

StefanIsSmart commented Jul 19, 2024

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

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StefanIsSmart reopened this

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StefanIsSmart commented Jul 19, 2024

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.

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