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

Add example of how to use rascaline-torch #225

Open Luthaf opened 1 year ago

Luthaf commented 1 year ago

A small tutorial introducing the differences with the normal Python API would be quite helpful. It would need a discussion of forward vs backward mode gradients.