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.

A C++ library for efficient tensor network calculations

Avogadro 1 is not under active development, the repository was archived in September 2021. Development of Avogadro 2 is being done at https://github.com/openchemis...

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

Universal cheminformatics toolkit, utilities and database search tools

Cando chemistry language

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...

Monte Carlo and Molecular Dynamics Simulation Package

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

A Cuda/Thrust implementation of fingerprint similarity searching

A Framework for Metropolis Monte Carlo Simulation of Molecular Systems

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

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

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