Comment by montecarl

When I read this, I thought that the author would be calculating the derivative of the potential energy with respect to nuclear charge for some reason. Here, the derivative being evaluated appears to be the atomic forces, using jax magic, as opposed to the standard Hellmann-Feynman theorem approach.

Calculating the derivative of the energy with respect to nuclear charge would be fun, as it would let you perform some type of "alchemy" smoothly changing from one element to another. I'm not sure that has any practical use.

I read a paper a while back doing something alchemical that I guess this reminded me of: https://pubs.aip.org/aip/jcp/article-abstract/133/8/084104/1...