rascaline
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Luthaf
Computing representations for atomistic machine learning
---- 📚 Documentation preview 📚: https://rascaline--318.org.readthedocs.build/en/318/
Some changes: 1. Add a `keep_l_in_keys` parameter for the `DensityCorrelations` calculator. This defaults to false, maintaining the previous behaviour. This makes it easier to write the pair correlator as `l_{x}`...
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...
When using the `clebsch_gordan.DensityCorrelations` calculator, one can select keys to be output at each CG iteration step by specifying values of `o3_lambda` and `o3_sigma` in the `selected_keys` parameter. This avoids...
Rascaline dynamically computes a lot of things depending on the systems it receives as input. When dealing with SOAP features (or anything else based on one-hot encoding of atomic species),...
Adds updated rascaline-torch installation instructions ---- 📚 Documentation preview 📚: https://rascaline--306.org.readthedocs.build/en/306/
Hello, I am trying to make this installscript run. On my M1 mac it runs without problems, on cosmosrv it yields this error: `CUDA_TOOLKIT_ROOT_DIR not found or specified` what can...
There are two main ingredients to a spherical expansion: - the density being expanded - the basis on which to make the expansion Additionally, real space/short range (i.e. SOAP) density...
The documentation of rascaline is a bit lacking, and should be improved quite a lot. This will be a meta issue to list everything that needs to be done: -...
---- 📚 Documentation preview 📚: https://rascaline--329.org.readthedocs.build/en/329/