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
  ☆83Updated last week
• diffqc / dqc
  Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
  ☆114Updated 3 years ago
• 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…
  ☆103Updated last year
• NLESC-JCER / QMCTorch
  Pytorch Implementation of Real Space Quantum Monte Carlo Simulations of Molecular Systems
  ☆28Updated 2 months 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…
  ☆58Updated 3 months ago
• WagnerGroup / pyqmc
  Python library for real space quantum Monte Carlo
  ☆92Updated 2 weeks ago
• mala-project / mala
  Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
  ☆93Updated 2 weeks ago
• tomdbar / naqs-for-quantum-chemistry
  Supporting code for "Autoregressive neural-network wavefunctions for ab initio quantum chemistry".
  ☆40Updated 3 years ago
• theochem / gbasis
  Python library for analytical evaluation and integration of Gaussian-type basis functions and related quantities.
  ☆53Updated 3 weeks ago
• jjgoings / McMurchie-Davidson
  do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
  ☆82Updated last year
• theochem / ModelHamiltonian
  Generate 1- and 2-electron integrals so that molecular quantum chemistry software can be used for model Hamiltonians.
  ☆34Updated 2 weeks ago
• hande-qmc / hande
  Open source stochastic quantum chemistry
  ☆76Updated 3 weeks ago
• maxscheurer / cppe
  C++ and Python library for Polarizable Embedding
  ☆22Updated 11 months ago
• bytedance / DeepSolid
  A library combining solid quantum Monte Carlo and neural network.
  ☆42Updated 7 months ago
• susilehtola / HelFEM
  Finite element methods for electronic structure calculations on small systems
  ☆40Updated last month
• edeprince3 / gpu_dfcc
  GPU-accelerated coupled cluster with density fitting
  ☆17Updated 7 years ago
• LCPQ / quantum_package
  Set of quantum chemistry programs and libraries
  ☆44Updated 4 years ago
• sail-sg / jrystal
  A JAX-based Differentiable Density Functional Theory Framework for Materials
  ☆30Updated 2 weeks ago
• ml-electron-project / NNfunctional
  ☆38Updated 6 years ago
• adc-connect / adcc
  adcc: Seamlessly connect your program to ADC
  ☆37Updated this week
• dftlibs / xcauto
  Arbitrary order exchange-correlation functional derivatives using JAX.
  ☆22Updated 5 years ago
• evangelistalab / forte
  ☆58Updated last month
• CrawfordGroup / pycc
  PyCC is a simple, Python-based, reference implementation of the coupled cluster method of ab initio quantum chemistry.
  ☆52Updated last month
• psi4 / gau2grid
  Fast computation of a gaussian and its derivative on a grid.
  ☆30Updated last month
• jsspencer / pyblock
  python module for performing blocking analysis on data containing serial correlations
  ☆43Updated last year
• CompPhysVienna / MLSummerSchoolVienna2022
  ESI-DCAFM-TACO-VDSP Summer School on "Machine Learning for Materials Hard and Soft"
  ☆39Updated 3 years ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆35Updated last month
• pyscf / mpi4pyscf
  MPI parallelization for PySCF
  ☆34Updated 9 months ago
• sail-sg / jax_xc
  Exchange correlation functionals translated from libxc to jax
  ☆45Updated 4 months ago