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Luthaf / rascaline

Computing representations for atomistic machine learning
https://luthaf.fr/rascaline/
BSD 3-Clause "New" or "Revised" License
44 stars 13 forks source link

Document the convention used for metatensor labels #302

Open Luthaf opened 6 months ago

Luthaf commented 6 months ago

We need to add a documentation page explaining what keys, sample/components/properties and gradient components will be produced by the various rascaline calculators.

I'm not sure if that should be done for each calculator (duplicating some information about e.g. o3_lambda, system, …); or grouped in a single page (making it harder to find this information for a specific calculator).