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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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Implementation of `EquivariantPowerSpectrum` and `EquivariantPowerSpectrumByPair` convenience calculators #317

Open jwa7 opened 2 months ago

jwa7 commented 2 months ago

Implements:

  1. a lambda-SOAP (i.e. EquivariantPowerSpectrum) calculator that wraps DensityCorrelations
  2. a CorrelateTensorWithDensity calculator that performs a single CG tensor product between a tensor of arbitrary body order and a density (body-order 2) tensor, where the samples between the tensor and density are different.
  3. a EquivariantPowerSpectrumByPair calculator, which generates a SphericalExpansion and SphericalExpansionByPair, manipulates the metadata appropriately, then uses CorrelateTensorWithDensity calculator to perform rho_i x g_ij to generate an Equivariant power spectrum by pair

📚 Documentation preview 📚: https://rascaline--317.org.readthedocs.build/en/317/

github-actions[bot] commented 2 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