Dimenet forward pass tensor size mismatch

[sudaksh14]

Hi Guys,
I am using dimenet for my project since 2 months now and its giving great results. Thanks for all your efforts in putting this library together.
I am facing an issue with a particular molecule type which has 12 atoms nd hence pos matric has a shape of (12,3) and the z parameter has shape (12). When I am passing these through the forward function I am getting this error:

This happens with both dimenet and dimenetPP, I could not imagine why its not the case when pos shape is small say (3,3).

Thanks in advance!

[rusty1s]

Can you share your molecule with me?

[sudaksh14]

Ok I understand now.
Here is the saved train batch, I have zipped it as .pt files can't be uploaded directly
train_batch.zip

[rusty1s]

Thank you! I fixed it in #6305.

[sudaksh14]

Hi matthias,
Its still gives me error but the shapes are matching now. Can you suggest what to do?

[rusty1s]

Removing line 602 should fix this. Looks like you duplicated it.

[sudaksh14]

yes, I did that mistake only but it works fine now
Thnx for the help