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Fix numerical instability in training of CompositionModel #472

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@frostedoyster frostedoyster commented Feb 1, 2025

The predefined starting regularizer of 1e-20 was too small for some compositions which are huge and negative, and so it was not regularizing effectively. As a result, an ill-defined system such as water with a fixed H:O ratio for all structures was breaking the fit. The fix is to adapt the first guess of the regularizer to the magnitude of the matrix elements

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