Alternatives and similar repositories for jaxchem

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

• mehradans92 / shadyquant

  View on GitHub
  Shaded 😎 quantile plots
  ☆12Apr 14, 2022Updated 3 years ago
• fermiflow / CoulombGas

  View on GitHub
  Finite-temperature variational Monte Carlo calculation of uniform electron gas using neural canonical transformation.
  ☆16Jun 17, 2023Updated 2 years ago
• refraction-ray / admc

  View on GitHub
  Infinite order automatic differentiation for Monte Carlo with unnormalized probability distribution
  ☆24Mar 24, 2023Updated 2 years ago
• j-towns / fastar

  View on GitHub
  ☆16Jun 3, 2025Updated 8 months ago
• SymJAX / SymJAX

  View on GitHub
  Documentation:
  ☆127May 22, 2023Updated 2 years ago
• QMagen / PyQMagen

  View on GitHub
  A method which combines quantum many-body calculation and unbiased optimizers to automatically learn effective Hamiltonians for quantum m…
  ☆24Dec 15, 2021Updated 4 years ago
• CCQC / Quax

  View on GitHub
  Arbitrary-order derivatives of popular electronic structure methods, such as Hartree-Fock and coupled cluster theory.
  ☆70Aug 21, 2024Updated last year
• GiggleLiu / WuLiXueBao

  View on GitHub
  WuLiXueBao magazine article - automatic differentiation.
  ☆15Feb 3, 2022Updated 4 years ago
• deepchem / torchchem

  View on GitHub
  An experimental repo for experimenting with PyTorch models
  ☆37Mar 24, 2023Updated 2 years ago
• dftlibs / xcauto

  View on GitHub
  Arbitrary order exchange-correlation functional derivatives using JAX.
  ☆22Jul 12, 2020Updated 5 years ago
• gcucurull / jax-gcn

  View on GitHub
  Graph Convolutional Networks in JAX
  ☆33Jan 3, 2021Updated 5 years ago
• mishmash / VMC.jl

  View on GitHub
  A Julia code for performing variational Monte Carlo (VMC) simulations of determinantal wave functions
  ☆14Nov 16, 2017Updated 8 years ago
• Jutho / ManyBodyKit.jl

  View on GitHub
  Initial attempts at a package for defining many body systems in both quantum and statistical physics
  ☆13May 31, 2021Updated 4 years ago
• TensorBFS / dTRG

  View on GitHub
  ☆22Dec 6, 2019Updated 6 years ago
• LuukCoopmans / Majorana-Game

  View on GitHub
  Differential Programming and Natural Evolutationary Strategies optimization algorithms for transport Majorana Zero Modes.
  ☆14Nov 27, 2020Updated 5 years ago
• buwantaiji / FermiFlow

  View on GitHub
  Ab-initio simulation of interacting fermions with equivariant normalizing flow.
  ☆34Oct 23, 2022Updated 3 years ago
• torchmd / mdgrad

  View on GitHub
  Pytorch differentiable molecular dynamics
  ☆184Sep 5, 2022Updated 3 years ago
• ho-oto / TensorRules.jl

  View on GitHub
  Macros to define custom adjoints for TensorOperations.jl
  ☆14Aug 17, 2021Updated 4 years ago
• mojaie / kiwiii

  View on GitHub
  (inactive) A web application client for chemical data analysis and visualization.
  ☆17Jun 22, 2022Updated 3 years ago
• jax-md / jax-md

  View on GitHub
  Differentiable, Hardware Accelerated, Molecular Dynamics
  ☆1,372Jan 23, 2026Updated 3 weeks ago
• gehring / fax

  View on GitHub
  ☆80Sep 4, 2021Updated 4 years ago
• jeffminlin / vmcnet

  View on GitHub
  Flexible, general-purpose VMC framework, built on JAX.
  ☆29Nov 25, 2025Updated 2 months ago
• ITensor / NDTensors.jl

  View on GitHub
  A Julia package for n-dimensional sparse tensors.
  ☆27Dec 6, 2021Updated 4 years ago
• zhendongli2008 / fPEPS

  View on GitHub
  fermionic Projected Entangled Pairs States (fPEPS)
  ☆16Oct 25, 2018Updated 7 years ago
• chaserileyroberts / TensorNetsForML

  View on GitHub
  Code for the paper "Tensor Networks for Maching Learning"
  ☆17Nov 7, 2019Updated 6 years ago
• hoffmannjordan / Encoding-Decoding-3D-Crystals

  View on GitHub
  "Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures", Jordan Hoffmann, Louis Maestrati, Yoshihide Sawada, Jian Tang, Je…
  ☆36Nov 7, 2019Updated 6 years ago
• HUJI-Deep / FlowKet

  View on GitHub
  A framework based on Tensorflow for running variational Monte-Carlo simulations of quantum many-body systems.
  ☆38Oct 30, 2020Updated 5 years ago
• VlachosGroup / lcnn

  View on GitHub
  Lattice Convolutional Neural Network (LCNN)
  ☆11Sep 15, 2021Updated 4 years ago
• RodrigoAVargasHdz / huxel_molecule_desing

  View on GitHub
  Hückel model + JAX
  ☆13Oct 13, 2022Updated 3 years ago
• czodrowskilab / 5minfame

  View on GitHub
  ☆38Aug 11, 2023Updated 2 years ago
• noegroup / paper_boltzmann_generators

  View on GitHub
  ☆92Dec 6, 2021Updated 4 years ago
• tvieijra / DirectSamplingPEPS.jl

  View on GitHub
  ☆19Sep 15, 2021Updated 4 years ago
• CRC183-summer-school / school_2021

  View on GitHub
  This is the repository for the CRC 183 summer school "Machine Learning in Condensed Matter Physics".
  ☆27Jul 18, 2021Updated 4 years ago
• coarse-graining / cgnet

  View on GitHub
  learning coarse-grained force fields
  ☆65Nov 30, 2021Updated 4 years ago
• FluxML / YaoFlux.jl

  View on GitHub
  Differentiable programming on quantum circuits with Flux
  ☆19Feb 12, 2020Updated 6 years ago
• croningp / pylabware

  View on GitHub
  A Python 3 class for communication with serial devices such as hotplate stirrers, vacuum pumps etc.
  ☆12Jun 16, 2021Updated 4 years ago
• whitead / nlcc

  View on GitHub
  Natural language computational chemistry command line interface.
  ☆46Feb 4, 2023Updated 3 years ago
• GiggleLiu / SCFP

  View on GitHub
  Modern scientific computing for physicists - typst
  ☆13Jan 31, 2026Updated 2 weeks ago
• QuantumBFS / YaoArrayRegister.jl

  View on GitHub
  Simulated Full Amplitude Quantum Register (moved to Yao.jl/lib)
  ☆12Dec 7, 2021Updated 4 years ago