Alternatives and similar repositories for Quax

Users that are interested in Quax are comparing it to the libraries listed below

• fishjojo / pyscfad
  PySCF with auto-differentiation
  ☆81Updated last week
• NLESC-JCER / QMCTorch
  Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems
  ☆28Updated last month
• aspuru-guzik-group / DiffiQult
  A fully autodifferentiable and variational HF
  ☆42Updated 5 years ago
• XanaduAI / GradDFT
  GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…
  ☆101Updated last year
• diffqc / dqc
  Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
  ☆113Updated 3 years ago
• hande-qmc / hande
  Open source stochastic quantum chemistry
  ☆76Updated 2 months ago
• mala-project / mala
  Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
  ☆93Updated 3 weeks ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆82Updated last year
• susilehtola / HelFEM
  Finite element methods for electronic structure calculations on small systems
  ☆39Updated this week
• theochem / ModelHamiltonian
  Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
  ☆34Updated 3 weeks ago
• davpoolechem / JuliaChem.jl
  A research-grade quantum chemistry program written in Julia
  ☆66Updated 4 years ago
• mdsunivie / deeperwin
  DeepErwin is a python 3.8+ package that implements and optimizes JAX 2.x wave function models for numerical solutions to the multi-electr…
  ☆56Updated 2 months ago
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆49Updated 8 months ago
• WagnerGroup / pyqmc
  Python library for real space quantum Monte Carlo
  ☆90Updated 3 weeks ago
• SebWouters / CheMPS2
  CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
  ☆70Updated last month
• tomdbar / naqs-for-quantum-chemistry
  Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".
  ☆40Updated 3 years ago
• psi4 / gau2grid
  Fast computation of a gaussian and its derivative on a grid.
  ☆30Updated last week
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆36Updated last week
• maxscheurer / cppe
  C++ and Python library for Polarizable Embedding
  ☆22Updated 10 months ago
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆52Updated 2 months ago
• evangelistalab / forte
  ☆58Updated last week
• ml-electron-project / NNfunctional
  ☆38Updated 5 years ago
• sanshar / Dice
  ☆52Updated last week
• PCMSolver / pcmsolver
  An API for the Polarizable Continuum Model
  ☆33Updated 2 years ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated last year
• pyscf / mpi4pyscf
  MPI parallelization for PySCF
  ☆34Updated 7 months ago
• semodi / neuralxc
  Implementation of a machine learned density functional
  ☆35Updated last year
• jsspencer / pyblock
  python module for performing blocking analysis on data containing serial correlations
  ☆43Updated last year
• dftlibs / xcauto
  Arbitrary order exchange-correlation functional derivatives using JAX.
  ☆22Updated 4 years ago
• edeprince3 / pdaggerq
  ☆51Updated 2 months ago