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 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?
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.
In quantum chemistry, you decide where the bonds should be drawn. Internally, it's all an electron density field. So yes, you can model chemical reactions, for example by constraining the distance between two atoms, and letting everything else reach an equilibrium.
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...
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?
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.
This looks super cool! I don't know much about Quantum Chemistry. Can this model interaction between molecules?
In quantum chemistry, you decide where the bonds should be drawn. Internally, it's all an electron density field. So yes, you can model chemical reactions, for example by constraining the distance between two atoms, and letting everything else reach an equilibrium.
Incredible work!