Radial Regularization Documentation

[mikejwaters]

Hi,

Is there documentation somewhere on how the radial regularization works?

From reading the source code, I assume that w0_rad, w1_rad, and w2_rad are weights for derivative orders. Is there a more explicit description?

Best, -Mike

[yury-lysogorskiy]

Hi! Yes, you can find most of the details in the paper "Efficient parametrization of the atomic cluster expansion", PRM 6, 013804 (2022). Here is paragraph about radial smoothness regularization:

[mikejwaters]

Great thanks! I like how the penalty weights short distances higher to match the naturally large forces. Maybe this could be added to the documentation for the next release?