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 https://github.com/openchemis...
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materia...
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and rel...
PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches...
A Cuda/Thrust implementation of fingerprint similarity searching
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.
A Monte Carlo molecular simulation software especially suited for materials simulations with polarizable models...
Fast lightweight SOAP implementation for machine learning in quantum chemistry and materials physics....
Block implements the density matrix renormalization group (DMRG) algorithm for quantum chemistry.
The Grackle chemistry and cooling library for astrophysical simulations and models.
A curve fitting program for small-angle scattering curves, mostly from SAXS and SANS experiments in analytical or biological chemistry. 📄https://doi.org/10.1107/S...
A MOOSE application dedicated to general Chemical ReAction NEtworks for plasma chemistry and thermochemistry problems....
PyMassSpec extension for searching mass spectra using NIST's Mass Spectrum Search Engine.
Software to look for interrelationships between constants and find formulas for number sequences
Ultra-high-resolution water and steam property calculation, based on IAPWS-IF 97
This is a C version of the SCF code found in Appendix B of Modern Quantum Chemistry, An Introduction to Electronic Structure Theory by A. Szabo and N. Ostlund. I h...
The purpose of this repo is to allow continued development of the Extensible Computational Chemistry Environment (ECCE) which used to be maintained by the PNNL...
MetPhoMod the METeorogy and atmospheric PHOtochemstry mesoscale MODel. A prognostic three-dimensional Eulerian model for the simulation of summer smog was implemen...
calculation of effective core potential (ECP) integrals in quantum chemistry codes
This repository is about our first school project (2023 - 2024)! In this repository you can find the source code for our ecology, biology and chemistry based video...