Stefaan Hessmann

extremely slow execution of script tests

3

Hey, I am using the pytest-console-scripts in order to test if some of my scripts are working fine. The scripts perform a single training step for a machine learning model....

The download link leads to the old combo repository. This should fix it :)

I restructured the embeddings to avoid problems with torch jit. Nuclear and electronic embeddings are separated, because electronic embeddings currently require `(embedding, inputs)` as arguments in the forward pass and...

Sh/elementwise statistics

1

Draft for elementwise biases / atomref estimation. Will test it, once the cluster is up again

use numerical stability parameter for calculatiung d_ij

2

Currently the numerical stability parameter `epsilon` is only used in `PaiNNMixing` for calculating the norm and not for calculating the norm `dir_ij`. For training force field models this is not...