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It seems that the nequip-evaluate function only works with data that is already in the dataset, e.g. training or validation data. How can I evaluate a new extxyz file and get the errors on the forces and energies? When I try to set it up with a new input file, I always get an error "AttributeError: 'NoneType' object has no attribute 'irreps_out'". |
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Answered by
matr1x-1
Sep 26, 2024
Replies: 1 comment
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Update: I have figured it out in the end. |
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matr1x-1
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Update: I have figured it out in the end.