Alternatives and similar repositories for qml:

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

• rpmuller / pyquante2
  Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.
  ☆154Updated last year
• sunqm / pyscf
  Python module for quantum chemistry
  ☆71Updated this week
• psi4 / psi4numpy
  Combining Psi4 and Numpy for education and development.
  ☆360Updated last year
• ChiCheng45 / Gaussium
  A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
  ☆66Updated 3 years ago
• atomistic-machine-learning / dtnn
  Deep Tensor Neural Network
  ☆78Updated 7 years ago
• MolSSI / QCEngine
  Quantum chemistry program executor and IO standardizer (QCSchema).
  ☆180Updated 2 months ago
• atomistic-machine-learning / SchNOrb
  Unifying machine learning and quantum chemistry with a deep neural network for molecular wavefunctions
  ☆62Updated 5 years ago
• MolSSI / QCSchema
  A Schema for Quantum Chemistry
  ☆99Updated 2 years ago
• quantumlib / OpenFermion-PySCF
  OpenFermion plugin to interface with the electronic structure package PySCF.
  ☆108Updated last week
• isayev / ASE_ANI
  ANI-1 neural net potential with python interface (ASE)
  ☆221Updated last year
• sandbox-quantum / Tangelo
  A python package for exploring end-to-end chemistry workflows on quantum computers and simulators.
  ☆121Updated 3 months ago
• MolSSI / QCElemental
  Periodic table, physical constants, and molecule parsing for quantum chemistry.
  ☆159Updated 2 months ago
• quantumlib / OpenFermion-Psi4
  OpenFermion plugin to interface with the electronic structure package Psi4.
  ☆86Updated last month
• leeping / geomeTRIC
  Geometry optimization code that includes the TRIC coordinate system
  ☆177Updated 2 months ago
• XanaduAI / GradDFT
  GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine l…
  ☆86Updated last year
• evangelistalab / qforte
  ☆51Updated 7 months ago
• block-hczhai / block2-preview
  Efficient parallel quantum chemistry DMRG in MPO formalism
  ☆77Updated this week
• jparkhill / TensorMol
  Tensorflow + Molecules = TensorMol
  ☆274Updated 4 years ago
• isayev / ANI1_dataset
  A data set of 20 million calculated off-equilibrium conformations for organic molecules
  ☆97Updated 2 years ago
• MolSSI / QCFractal
  A distributed compute and database platform for quantum chemistry.
  ☆152Updated this week
• sunqm / libcint
  general GTO integrals for quantum chemistry
  ☆219Updated 8 months ago
• WagnerGroup / pyqmc
  Python library for real space quantum Monte Carlo
  ☆88Updated 2 weeks ago
• ipudu / SCFpy
  🎉 Simple restricted Hartree-Fock code in Python
  ☆36Updated 6 years ago
• atomistic-machine-learning / SchNet
  SchNet - a deep learning architecture for quantum chemistry
  ☆245Updated 6 years ago
• cclib / cclib
  Parsers and algorithms for computational chemistry logfiles
  ☆356Updated this week
• tmpchem / computational_chemistry
  Files used in TMP Chem videos on computational chemistry
  ☆226Updated 5 years ago
• fishjojo / pyscfad
  PySCF with auto-differentiation
  ☆79Updated 3 weeks ago
• aromanro / HartreeFock
  A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaus…
  ☆57Updated 8 months ago
• SebWouters / CheMPS2
  CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry
  ☆70Updated 3 years ago
• hachmannlab / chemml
  ChemML is a machine learning and informatics program suite for the chemical and materials sciences.
  ☆164Updated 2 months ago