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Luthaf / rascaline

Computing representations for atomistic machine learning
https://luthaf.fr/rascaline/
BSD 3-Clause "New" or "Revised" License
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SphericalBesselBasis normalization #258

Closed frostedoyster closed 8 months ago

frostedoyster commented 1 year ago

While working on #257, I found some issues that look connected with the fact that the spherical Bessel basis is being orthonormalized. For moderate and high l_max, I there are numerical issues and scipy outputs warnings, and for l_max as low as 2 the consistency tests against torch_spex fail. I think we should disable the numerical orthonormalization for that basis since it's already orthonormal. Is there a way to do so? @PicoCentauri

PicoCentauri commented 12 months ago

@frostedoyster found an issue with the root searching for the bessel base. It will be fixed by #257.