Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.
☆70Aug 21, 2024Updated last year
Alternatives and similar repositories for Quax
Users that are interested in Quax are comparing it to the libraries listed below
Sorting:
- I can't believe it's NonAbelian!☆33Jan 5, 2026Updated 2 months ago
- PySCF with auto-differentiation☆95Mar 11, 2026Updated last week
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆121Mar 13, 2022Updated 4 years ago
- Fermi quantum chemistry program☆164Jun 26, 2025Updated 8 months ago
- PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.☆58Jan 10, 2026Updated 2 months ago
- Arrow - Fast Semistochastic Heat Bath Configuration Interaction Solver (SHCI)☆36Oct 27, 2025Updated 4 months ago
- A Python script for rendering cube files generated by Psi4☆19Mar 30, 2025Updated 11 months ago
- A C++ library for the efficient evaluation of integrals over effective core potentials.☆28Jun 12, 2024Updated last year
- A C++ library for evaluating non-orthogonal matrix elements in electronic structure☆28Feb 19, 2025Updated last year
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆75Jan 19, 2026Updated 2 months ago
- Molecular frequency-dependent response properties for arbitrary operators☆11Updated this week
- Molecular integrals over Gaussian basis functions using sympy.☆16Oct 2, 2024Updated last year
- Donostia Natural Orbital Functional Software☆24Mar 3, 2026Updated 2 weeks ago
- SOC integrals generator with atomic mean field approximation☆10Jul 11, 2025Updated 8 months ago
- Coupled Cluster for solids. Mirror of https://gitlab.cc4s.org/cc4s/cc4s☆24Nov 7, 2025Updated 4 months ago
- adcc: Seamlessly connect your program to ADC☆39Mar 13, 2026Updated last week
- Open source stochastic quantum chemistry☆80Dec 17, 2025Updated 3 months ago
- Machine-learning quantum mechanics☆10Sep 17, 2020Updated 5 years ago
- plane wave basis set density functional thoery code☆19May 26, 2025Updated 9 months ago
- ☆29Jul 15, 2025Updated 8 months ago
- optking: A molecular geometry optimization program☆26Aug 22, 2025Updated 6 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆86Jun 8, 2024Updated last year
- Library that handles atom structures as XYZ files and properties derived from it.☆18Aug 5, 2025Updated 7 months ago
- Open Orbital Optimizer☆34Jan 25, 2026Updated last month
- Density-functional toolkit☆517Mar 13, 2026Updated last week
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- ☆116Jun 9, 2025Updated 9 months ago
- A molecular integral code generator☆12Feb 7, 2016Updated 10 years ago
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 2 years ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Jul 12, 2020Updated 5 years ago
- ☆13Feb 20, 2025Updated last year
- Finite-temperature variational Monte Carlo calculation of uniform electron gas using neural canonical transformation.☆16Jun 17, 2023Updated 2 years ago
- Libint: high-performance library for computing Gaussian integrals in quantum mechanics☆261Updated this week
- Automatic code generation of Fast Multipole and Barnes-Hut operators☆17Oct 25, 2022Updated 3 years ago
- Main repository for the CP-PAW code☆12Updated this week
- Cornell-Holland Ab-initio Materials Package☆17Aug 10, 2024Updated last year
- The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time i…☆80Aug 8, 2023Updated 2 years ago
- A fully autodifferentiable and variational HF☆43Jun 18, 2020Updated 5 years ago