search

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 a (-1)^l factor to the power spectrum invariants #248

Closed Luthaf closed 11 months ago

Luthaf commented 11 months ago

This make the power spectrum produce the same output as doing a full Clebsch-Gordan product and keeping only the lambda=0 term

:books: Documentation preview :books:: https://rascaline--248.org.readthedocs.build/en/248/

github-actions[bot] commented 11 months ago

Here is a pre-built version of the code in this pull request: wheels.zip, you can install it locally by unzipping wheels.zip and using pip to install the file matching your system