metatensor / metatrain

Training and evaluating machine learning models for atomistic systems.
https://metatensor.github.io/metatrain/
BSD 3-Clause "New" or "Revised" License
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Pass last-layer features from PET to metatrain-PET #407

Closed frostedoyster closed 3 days ago

frostedoyster commented 3 days ago

PET can output last-layer features. This passes them through the metatrain interface so that e.g. exported models can be used in chemiscope (after #398) or the LLPR module

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📚 Documentation preview 📚: https://metatrain--407.org.readthedocs.build/en/407/