PySCF with auto-differentiation
☆117Oct 31, 2026Updated this week
Alternatives and similar repositories for pyscfad
Users that are interested in pyscfad are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆125Mar 13, 2022Updated 4 years ago
- Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.☆72Aug 21, 2024Updated 2 years ago
- Exchange correlation functionals translated from libxc to jax☆53Mar 24, 2025Updated last year
- Universal PET models in JAX☆12Updated this week
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…