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Show HN: Differentiable Quantum Chemistry

49 points by lowdanie

by montecarl

1 subcomments

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...

by empiricus

1 subcomments

Trying to read the math behind quantum chemistry, it is never clear to me which parts are fundamental, which parts are tricks, which parts are needed just for close form expressions, which parts are computational approximations, and which are the limitations? For a subject that should be fundamental for future technological advances, and highly dependent on the growth of computation resources, it seems to me exceptionally opaque and I suspect not well presented?

by farhanhubble

1 subcomments

I get excited every time I see a "Differentiable X" library, but this one had me the most excited! Seeing the methane molecule acquire its geometry is so cool. Can it work with more complex molecules like small amino acids?

by articulatepang

1 subcomments

This is great! Lovely to see a clean new codebase implementing quantum chemistry algorithms like Hartree-Fock. I remember using Molpro at my fist job. Venerable and comprehensive it may be, but it is some hoary Fortran code for sure.

by n_u

2 subcomments

This looks super cool! I don't know much about Quantum Chemistry. Can this model interaction between molecules?

by nynx

1 subcomments