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.

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?

Incredible work!

can this model interaction between molecules?