Welcome to xcquinox’s documentation!
This package is a re-implementation of the xc-diff network architecture, originally implemented in PyTorch as a stand-alone SCF framework for Kohn-Sham density functional theory.
The architecture has been modified and translated to JAX-compliant methods and objects, based on the equinox library.
This package is designed to work well with the pyscfad package, an end-to-end autodifferentiable version of pyscf written with JAX functions.
Users are encouraged to work through the example walkthrough present in the examples directory. This walkthrough is also in the Getting Started page.
This is a work in progress.