use numerical stability parameter for calculatiung d_ij #739
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I also added the argument |
Maltimore
approved these changes
Sep 22, 2025
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two intermediate commits should probably be squashed |
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Currently the numerical stability parameter
epsilonis only used inPaiNNMixingfor calculating the norm and not for calculating the normdir_ij.For training force field models this is not necessary, because force field datasets do not contain any structures where two atoms come very close. However, in generative models (e.g. diffusion) it can happen that two atoms are located at the same position.
I suggest to add the same numerical stability parameter epsilon as for calculating the norm in
PaiNNMixing: