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Commits

Commits on Nov 20, 2023

Update to `metatensor.torch`

Commits on Aug 2, 2023

Example of fully normalized alchemical model

Commits on Jan 27, 2023

Cartesian spherical expansion

Broken nu = 2 model

Runnable version (CPU and GPU). nu=1 model only.

Commits on Jan 7, 2023

Pytorch spherical harmonics, full CG Iterations

Commits on Jan 6, 2023

Running on GPU

Commits on Jan 5, 2023

TensorMap contraction, standard torch indexing

LBFGS option, force check by finite differences

Commits on Jan 4, 2023

Spherical Bessel of second kind + radial spectrum

Fixed bug in spherical harmonics derivatives

Commits on Jan 3, 2023

Fixed backward through spherical harmonics

Clean-up and package structure

Full double backpropagation

Blueprint for forces via automatic differentiation

Working model

Commits on Jan 2, 2023

Spherical expansion tests

Density expansion (untested)

Commits on Jan 1, 2023

Complete vector expansions

Spherical harmonics extension (forward)

Spherical Bessel basis

Spherical Bessel extension (forward)

Commits on Dec 31, 2022

Cartesian vectors

Messy dataset handling and neighbor list

Initial commit

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Commits on Nov 20, 2023

Commits on Aug 2, 2023

Commits on Jan 27, 2023

Commits on Jan 7, 2023

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Commits on Jan 1, 2023

Commits on Dec 31, 2022