68 Open Source Computational Chemistry Software Projects
Free and open source computational chemistry code projects including engines, APIs, generators, and tools.
Software Development 145 ⭐
A primer on software development best practices for computational chemistry
Avogadrolibs 146 ⭐
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas.
Lukasturcani Stk 82 ⭐
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Catlearn 58 ⭐
A machine learning environment for atomic-scale modeling in surface science and catalysis.
Gaussium 30 ⭐
A Quantum Chemistry program written in Python 3 supporting RHF, UHF, TDHF, CIS, MP2, DFT, CCSD and CCSD(T) methods.
Chopralab Lemon 32 ⭐
A framework for rapidly mining structural information from the Protein Data Bank
Xtp 20 ⭐
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
Deepchem Workshop 19 ⭐
DeepChem 2017: Deep Learning & NLP for Computational Chemistry, Biology & Nano-materials
Esigen 16 ⭐
:memo::sparkles: Generate supporting information documents for your computational chemistry manuscripts - Documentation: https://esigen.readthedocs.io
Iodata 17 ⭐
A Python Library for Reading, Writing, and Converting Computational Chemistry File Formats
Stda 14 ⭐
stda program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, and SF-sTD-DFT)
Hartreefock 13 ⭐
A program implementing the Hartree–Fock/self-consistent field method with Gaussian orbitals
Denoptim 13 ⭐
DENOPTIM is a software package for de novo design and virtual screening of functional molecules of any kind.
Pnictogen 12 ⭐
A Python library and a command-line tool that creates input files for computational chemistry packages
Moleculardynamics 11 ⭐
Simple Molecular Dynamics code for Discovery-Driven approach to real gas properties.