Top C++ Frameworks & Libraries for chemistry

Open-Source Quantum Chemistry – an electronic structure package in C++ driven by Python

Open Babel is a chemical toolbox designed to speak the many languages of chemical data.

Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at

A C++ library for efficient tensor network calculations

Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materia...

Universal cheminformatics libraries, utilities and database search tools

Library for reading and writing chemistry files

Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and rel...

COPASI is a software application for simulation and analysis of biochemical networks and their dynamics....

Monte Carlo and Molecular Dynamics Simulation Package

PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches...

CheMPS2: a spin-adapted implementation of DMRG for ab initio quantum chemistry

A Framework for Metropolis Monte Carlo Simulation of Molecular Systems

A Cuda/Thrust implementation of fingerprint similarity searching

Repository for an in-progress 3D, block structured, explicit/implicit, Navier-Stokes solver.

The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equ...

A framework for rapidly mining structural information from the Protein Data Bank

Protein-protein, protein-peptide and protein-DNA docking framework based on the GSO algorithm

Very cheap, autonomous and precise spectrophotometer for DIY biology and chemistry.

GW-BSE for excited state Quantum Chemistry in a Gaussian Orbital basis, electronic spectroscopy with QM/MM, charge and energy dynamics in complex molecular systems...

MultiResolution Chemistry

Symbiotic computational chemistry; Public repository.

C++ Chemical Kinetics, Thermodynaimics, and Transport Library

Aquarius is a parallel quantum chemistry package built on the Cyclops Tensor Framework which provides high-performance structured tensor operations. Aquarius is pr...

This small repository provides functionality for calculating the charge transfer integrals between two molecules....

XDrawChem is a two-dimensional molecule drawing program.

A free (open source), cross-platform tool for spectroscopic data analysis and imaging

The Ghent Quantum Chemistry Package for electronic structure calculations

DLBFoam: An open-source dynamic load balancing model for fast reacting flow simulations in OpenFOAM.

DLBFoam: An open-source dynamic load balancing model for fast reacting flow simulations in OpenFOAM.

3D chemical molecule visualizer for XYZ files.

C++/Python Library for Systematic Chemical Space Exploration

Release-only repository for SCINE QCMaquis, the DMRG software from the Reiher group.

C++ implemented Coordinate Descent Full Configuration Interaction (CDFCI) package for quantum chemistry calculation....

Transfrormation between Cartesian coordinates and redundant internal coordinates

An ultra-fast equilibrium chemistry

Chemoinformatics toolkit with support for inorganic molecules