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where the self pairs are stored as pair_id -1. (These are two different datasets any hypers that is why number of samples and so on does not match)
The pair_id is a bit very specific information based on how rascaline systems work. This one I would not try to put into torch_spex
The cell shift information 'cell_x', 'cell_y', 'cell_z' is not really important anymore since we do the computation of the direction vectors outside of SphericalExpansion. I would just keep it for the moment, but drop it if it becomes necessary
Having the sparsification on the species centers and neighbors, seems to me smart to do for the nonalchemical part, but for the alchemical part it seems to make sense to keep it in the properties
The text was updated successfully, but these errors were encountered:
VectorExpansion has the form
rascaline SphericalExpansionByPair has the form
where the self pairs are stored as pair_id -1. (These are two different datasets any hypers that is why number of samples and so on does not match)
The text was updated successfully, but these errors were encountered: