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
  ☆25Updated 2 months ago
• lmmentel / chemtools
  Python tools for quantum chemical calculations
  ☆21Updated last year
• LCPQ / quantum_package
  Set of quantum chemistry programs and libraries
  ☆44Updated 5 years ago
• llnl / inq
  This is a mirror. Please check our main website on gitlab.
  ☆29Updated last week
• moleview / moleview
  MoleView: A Fast and lightweight plug-in for 3D molecular visualization
  ☆31Updated 11 months ago
• jeanwsr / awesome-qc-courses
  Quantum Chemistry course resources available on github and other platforms
  ☆53Updated last year
• theochem / denspart
  Atoms-in-molecules density partitioning schemes based on stockholder recipe
  ☆22Updated 2 weeks ago
• lfoppiano / SuperMat
  Superconductors material dataset
  ☆26Updated 2 years ago
• yesint / pteros
  Modern and fast molecular analysis and modeling library for C++ and Python
  ☆35Updated 8 months ago
• libwfa / libwfa
  Wave-function analysis tool library
  ☆28Updated last year
• icanswim / qchem
  An exploration of the state of the art in the application of data science to quantum chemistry.
  ☆13Updated last week
• grimme-lab / multicharge
  Electronegativity equilibration model for atomic partial charges
  ☆21Updated 2 months ago
• molsturm / molsturm
  A modular electronic structure theory code
  ☆21Updated 7 years ago
• MALBECC / lio
  Linear implementation of DFT calculations (CPU and GPU)
  ☆28Updated 4 months ago
• theochem / gopt
  Python library for optimizing molecular structures and determining chemical reaction pathways.
  ☆17Updated last year
• CheML / CheML
  Machine learning tools for Chemistry
  ☆10Updated 8 years ago
• salinisenthil / ConnGO
  Workflow for CONNectivity preserving Geometry Optimization
  ☆11Updated 4 years ago
• theochem / chemtools
  A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.
  ☆53Updated last year
• cyllab / ccinput
  Computational Chemistry Input Generator
  ☆50Updated 3 months ago
• hema-ted / pycdft
  ☆30Updated 5 years ago
• lcmd-epfl / Q-stack
  Stack of codes for dedicated pre- and post-processing tasks for Quantum Machine Learning (QML)
  ☆18Updated this week
• mosdef-hub / gmso
  Flexible storage of chemical topology for molecular simulation
  ☆67Updated 2 weeks ago
• abelcarreras / PyQchem
  Python interface for Q-Chem
  ☆24Updated 3 months ago
• subblue / applying-maths-book
  Applying Maths in the Chemical and Biomolecular Sciences by Godfrey Beddard
  ☆16Updated 5 months ago
• hjkgrp / MultirefPredict
  Automated workflow to predict multireference character of molecules in quantum chemistry calculation
  ☆23Updated 3 years ago
• pyscf / properties
  Molecular and crystal electromagnetic properties
  ☆24Updated 8 months ago
• robashaw / basisopt
  Basis set optimization library for quantum chemistry
  ☆36Updated 6 months ago
• matthewghgriffiths / fastoverlap
  Algorithms for fast alignment of structures in finite and periodic systems.
  ☆14Updated 3 years ago
• raghurama123 / Comp_PhysChem_Basic
  A mini-course offered to Undergrad chemistry students
  ☆21Updated 4 years ago
• ericchansen / q2mm
  Quantum to Molecular Mechanics (Q2MM)
  ☆22Updated 2 years ago