List of computational chemistry software

This is a list of computational chemistry software used for electronic structure calculations, molecular property prediction, and related simulations. The programs listed below implement methods such as Hartree–Fock, Post–Hartree–Fock, density-functional theory, and relativistic formalisms for molecular, biological, and solid-state chemistry systems.

Quantum chemistry

Software Primary domain / method License ABINIT DFT / solid-state ACES Coupled-cluster / ab initio ADF DFT / relativistic BigDFT Wavelet-based DFT CASTEP Plane-wave DFT / solid-state Columbus Multireference ab initio CP2K DFT / MD / QM/MM CRYSTAL Periodic DFT / solid-state Dalton HF / DFT / response theory DIRAC Relativistic quantum chemistry DMol3 DFT FHI-aims All-electron DFT Firefly HF / DFT / post-HF (GAMESS fork) FLEUR FLAPW DFT (solid-state) FreeON Linear-scaling DFT GAMESS (US) HF / DFT GAMESS (UK) HF / DFT Gaussian HF / DFT / post-HF Jaguar DFT / QM MADNESS Multiresolution adaptive DFT Massively parallel quantum chemistry Electronic structure frameworks MOLCAS Multiconfigurational QC MOLPRO High-level ab initio MOPAC Semi-empirical QM NWChem HF / DFT / MD / QM/MM Octopus TDDFT / real-space DFT ONETEP Linear-scaling DFT PARSEC Real-space DFT PLATO Linear scaling DFT PQS HF / DFT / post-HF PSI4 HF / DFT / post-HF PySCF Quantum chemistry framework Q-Chem HF / DFT / post-HF Qbox First-principles MD Quantum ESPRESSO Plane-wave DFT SIESTA DFT with numerical atomic orbitals TeraChem GPU-accelerated QM TURBOMOLE DFT / post-HF VASP Plane-wave DFT WIEN2k Full-potential LAPW DFT YAMBO Many-body perturbation theory (GW/BSE)

Molecular dynamics

Software Primary domain / method License Abalone Molecular mechanics / MD Advanced Simulation Library GPU molecular simulation AMBER Biomolecular dynamics Ascalaph Designer Molecular mechanics / MD BALL Biomolecular simulation framework Biskit MD analysis Car–Parrinello molecular dynamics First-principles MD CHARMM Molecular mechanics / molecular dynamics / biomolecular simulations Discovery Studio MD / modeling GROMACS Classical MD LAMMPS MD / particle simulation Molden Visualization + interface for MD/QC MOE MD / modeling NAMD Biomolecular MD Newton-X Surface hopping MD OpenAtom First-principles MD OpenMM GPU-accelerated MD RMG Kinetic modeling / reactive MD

Molecular modeling software

Software Primary domain / method License Abalone Molecular mechanics / MD AlphaFold Protein structure prediction Amsterdam Density Functional DFT / QM modeling APBS Electrostatics / biomolecules Ascalaph Designer Molecular modeling / MD AutoDock Molecular docking Avizo Visualization / modeling Avogadro Molecular modeling / visualization BALL Biomolecular modeling / MD BIOVIA Molecular modeling suite BOSS Molecular mechanics Chemical Computing Group Molecular modeling / docking Chemical WorkBench Kinetics / modeling Cn3D 3D visualization / structure CoNTub Modeling tubular structures Coot Crystallography / model building CP2K QM/MM / modeling CS-ROSETTA Protein modeling CYANA NMR structure modeling DOCK Molecular docking Empire Molecular modeling ESyPred3D Homology modeling ECCE Visualization / workflow EzMol Molecular visualization FlexAID Molecular docking Folding@home Distributed MD / protein folding FoldX Protein stability / modeling Glide Molecular docking Jmol Molecular visualization Khimera Molecular modeling Lead Finder Molecular docking LeDock Molecular docking LigandScout Pharmacophore modeling / docking LIGPLOT Ligand-protein interactions visualization MacroModel Molecular mechanics / modeling MBN Explorer Molecular dynamics / modeling MODELLER Homology modeling Molden Visualization / analysis Molecular Discovery Molecular modeling suite Molecular Modelling Toolkit Molecular modeling / scripting MOE Molecular modeling suite Molecular Playground Visualization / learning tool Molekel Molecular visualization Ms2 Molecular modeling NUPACK Nucleic acid structure modeling ParaSurf Surface analysis / modeling PyMOL Molecular visualization QuteMol Molecular visualization RAPTOR Molecular modeling RasMol Molecular visualization rDock Molecular docking Schrödinger Molecular modeling suite Scigress Molecular modeling suite ShelXle Crystallography modeling Sirius visualization software Molecular visualization Spartan Molecular modeling / QM Swiss-model Homology modeling Chimera Molecular modeling / visualization VMD MD visualization / analysis VOTCA Coarse-grained MD / modeling WHAT IF Structure modeling / analysis Winmostar Molecular modeling / QM / MD / workflow YASARA Molecular modeling / visualization

Cheminformatics, docking, and modeling

Software Primary domain / method License AIMAll Atoms-in-molecules analysis AlvaDesc Molecular descriptors / QSAR Atomistix ToolKit Nanomaterials modeling Atomistix Virtual NanoLab Visualization / workflow Autochem Molecular modeling Avogadro Molecular modeling / visualization Biskit Bioinformatics / MD analysis Chemicalize Web cheminformatics Chemistry Development Kit Cheminformatics / molecular modeling toolkit Chemical WorkBench Kinetic modeling CHEMKIN Reaction kinetics CrystalExplorer Crystal structure analysis EzMol Molecular visualization Gabedit QM/MD GUI Ghemical Molecular modeling Glide (docking) Docking JME Molecule Editor 2D molecule editor JOELib Cheminformatics Khimera Molecular modeling Molecular design software Molecular modeling suite Open Babel Cheminformatics / file conversion / molecular toolkit Pipeline Pilot Cheminformatics workflow RDKit Cheminformatics and ML SAMSON Modeling platform Scigress Molecular modeling SHELX Crystallographic refinement Spartan QM + molecular modeling

Utilities and frameworks

Software Primary domain / method License Aqion pH / aqueous chemistry modeling Cantera Chemical kinetics / thermodynamics CASINO Quantum Monte Carlo CONQUEST Linear-scaling DFT COSILAB Combustion modeling DP code Density-functional perturbation theory EXC code Excited-state calculations ECCE Workflow / visualization FDMNES X-ray spectroscopy calculations Internal Coordinate Mechanics Conformational modeling Kinetic PreProcessor Chemical kinetics LHASA Retrosynthetic planning NanoLanguage Scripting language for ATK OctaDist Geometry analysis Quantum Chemistry Program Exchange QC source code archive Spinach Spin dynamics simulations Valence bond programs VB theory packages

See also

Comparison of nucleic acid simulation software Computational Chemistry List Crystallographic database Crystallography Open Database List of chemical process simulators List of chemistry journals List of computational chemists List of computer-assisted organic synthesis software List of molecular graphics systems List of software for Monte Carlo molecular modeling List of software for nanostructures modeling

References

External links Software | Computational Chemical Sciences Open-Source Software Development Group Free and open source software for computational chemistry education Cheminformatics and Molecular Modeling – Translational Informatics Division Best Open Source Chemistry Software 2025 lmmentel/awesome-python-chemistry Cutting-Edge Free Tools To Unlock the Power of Computational Chemistry