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 | |
| FLEUR | FLAPW DFT | |
| 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 |
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 | |
| 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 |