CCQC / QuaxLinks
Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.
☆68Updated last year
Alternatives and similar repositories for Quax
Users that are interested in Quax are comparing it to the libraries listed below
Sorting:
- PySCF with auto-differentiation☆85Updated last month
- A fully autodifferentiable and variational HF☆42Updated 5 years ago
- Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)☆114Updated 3 years ago
- GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…☆104Updated last year
- Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems☆28Updated 4 months ago
- Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.☆94Updated 3 weeks ago
- Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".☆40Updated 3 years ago
- DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…☆58Updated 4 months ago
- Python library for real space quantum Monte Carlo☆92Updated last month
- Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.☆54Updated 2 months ago
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated last year
- adcc: Seamlessly connect your program to ADC☆37Updated last month
- python module for performing blocking analysis on data containing serial correlations☆44Updated last year
- C++ and Python library for Polarizable Embedding☆22Updated 3 weeks ago
- ☆38Updated 6 years ago
- Fast computation of a gaussian and its derivative on a grid.☆31Updated 3 months ago
- Basis set optimization library for quantum chemistry☆35Updated 2 months ago
- Finite element methods for electronic structure calculations on small systems☆41Updated 2 months ago
- Set of quantum chemistry programs and libraries☆44Updated 4 years ago
- A JAX-based Differentiable Density Functional Theory Framework for Materials☆35Updated this week
- ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"☆39Updated 3 years ago
- ☆59Updated 2 months ago
- Implementation of a machine learned density functional☆35Updated last year
- An API for the Polarizable Continuum Model☆35Updated 2 years ago
- A research-grade quantum chemistry program written in Julia☆66Updated 4 years ago
- Open source stochastic quantum chemistry☆76Updated 2 months ago
- CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry☆71Updated 2 months ago
- interacting Dynamic Electrons Approach☆27Updated 2 months ago
- GPU-accelerated coupled cluster with density fitting☆17Updated 7 years ago
- Numerical integration grid for molecules.☆50Updated 3 weeks ago