Alternatives and similar repositories for awesome-quantum-chemistry:

Users that are interested in awesome-quantum-chemistry are comparing it to the libraries listed below

• binghuang2018 / aqml
  Amons-based quantum machine learning for quantum chemistry
  ☆24Updated 2 years ago
• pyscf / properties
  Molecular and crystal electromagnetic properties
  ☆18Updated 3 months ago
• lcmd-epfl / Q-stack
  Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
  ☆17Updated this week
• LCPQ / quantum_package
  Set of quantum chemistry programs and libraries
  ☆44Updated 4 years ago
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated last week
• molsturm / molsturm
  A modular electronic structure theory code
  ☆21Updated 6 years ago
• jevandezande / spectra
  A package for plotting and manipulating 1D spectra
  ☆11Updated 8 months ago
• learningmatter-mit / Atomistic-Adversarial-Attacks
  Code for performing adversarial attacks on atomistic systems using NN potentials
  ☆36Updated 2 years ago
• jeanwsr / awesome-qc-courses
  Quantum Chemistry course resources available on github and other platforms
  ☆50Updated last year
• OpenChemistry / avogenerators
  Python input file generators for Avogadro 2
  ☆13Updated 2 months ago
• qcdb / qcdb
  quantum chemistry common driver and databases
  ☆16Updated 2 years ago
• pernalk / GAMMCOR
  gammcor code
  ☆10Updated last month
• eljost / thermoanalysis
  Stand-alone thermochemistry in python for ORCA and Gaussian.
  ☆31Updated 5 months ago
• grimme-lab / multicharge
  Electronegativity equilibration model for atomic partial charges
  ☆17Updated this week
• moleview / moleview
  MoleView: A Fast and lightweight plug-in for 3D molecular visualization
  ☆30Updated last month
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆43Updated 4 months ago
• LLNL / inq
  This is a mirror. Please check our main website on gitlab.
  ☆27Updated last week
• mrauha / compchem_start
  How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.
  ☆19Updated 6 years ago
• aspuru-guzik-group / funsies
  funsies is a lightweight workflow engine 🔧
  ☆41Updated 3 years ago
• schnarc / SchNarc
  ☆25Updated 2 years ago
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆15Updated 11 months ago
• wmfschneider / CBE60547
  Computational Chemistry
  ☆19Updated 5 years ago
• duartegroup / molfunc
  fast functionalisation of molecules
  ☆36Updated 3 years ago
• digital-chemistry-laboratory / coulson
  Python code for Hückel and Pariser-Parr-Pople molecular orbital theory
  ☆15Updated last year
• qmlcode / qmllib
  Quantum machine learning (QML) molecular representations and core functions
  ☆15Updated 2 months ago
• qcscine / puffin
  ☆11Updated 7 months ago
• lmmentel / chemtools
  Python tools for quantum chemical calculations
  ☆17Updated last year
• csms-ethz / CombiFF
  CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich
  ☆16Updated 2 years ago
• 3dmol / jupyterlab_3Dmol
  JupyterLab extension for py3Dmol
  ☆20Updated 3 years ago
• chemle / emle-engine
  An engine for electrostatic ML embedding for multiscale modelling.
  ☆16Updated last week