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Flexible property prediction heads #362
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PythonFZ
approved these changes
Dec 3, 2024
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Looks good - I left a few questions but no real requests for review. I think this can be merged but I have not tested it locally myself.
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I have added property prediction heads to the EnergyModel.
These can predict per-atom or per-structure quantities with either l0, l1 or symmetric traceless l2 symmetry.
Further, I have added a LatentEwald module which gives us access to long range interactions. It requires a property head which predicts charges.
The datapipeline can now read in arbitrary properties from h5 files. The keywords in the loss function determine which properties are read.
other changes