List of computational chemistry software

Short description: none

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.

## Contents

* 1 Quantum chemistry
* 2 Molecular dynamics
* 3 Molecular modeling software
* 4 Cheminformatics, docking, and modeling
* 5 Utilities and frameworks
* 6 See also
* 7 References
* 8 External links

## Quantum chemistry

See also: List of quantum chemistry and solid-state physics software

Software  | Primary domain / method  | License

|
|

ABINIT | DFT / solid-state[1] | Open-source
ACES | Coupled-cluster / ab initio | Free
ADF | DFT / relativistic | Commercial
BigDFT | Wavelet-based DFT[2] | Open-source
CASTEP | Plane-wave DFT / solid-state  | Commercial
Columbus  | Multireference ab initio  | Free
CP2K | DFT / MD / QM/MM[3] | Open-source
CRYSTAL | Periodic DFT / solid-state  | Commercial
Dalton | HF / DFT / response theory[4] | Open-source
DIRAC | Relativistic quantum chemistry[5][6] | Open-source
DMol3 | DFT  | Commercial
FHI-aims | All-electron DFT  | Free
Firefly | HF / DFT / post-HF (GAMESS fork)  | Free
FLEUR | FLAPW DFT (solid-state)[7] | Open-source
FreeON | Linear-scaling DFT[8] | Open-source
GAMESS (US) | HF / DFT  | Free
GAMESS (UK) | HF / DFT  | Free
Gaussian | HF / DFT / post-HF  | Commercial
Jaguar | DFT / QM  | Commercial
MADNESS | Multiresolution adaptive DFT[9] | Open-source
Massively parallel quantum chemistry | Electronic structure frameworks[10] | Open-source
MOLCAS | Multiconfigurational QC | Open-source
MOLPRO | High-level ab initio  | Commercial
MOPAC | Semi-empirical QM[11] | Open-source
NWChem | HF / DFT / MD / QM/MM[12] | Open-source
Octopus | TDDFT / real-space DFT[13] | Open-source
ONETEP | Linear-scaling DFT  | Commercial
PARSEC | Real-space DFT[14] | Open-source
PLATO | Linear scaling DFT[15] | Open-source
PQS | HF / DFT / post-HF  | Commercial
PSI4 | HF / DFT / post-HF[16] | Open-source
PySCF | Quantum chemistry framework[17] | Open-source
Q-Chem | HF / DFT / post-HF  | Commercial
Qbox | First-principles MD[18] | Open-source
Quantum ESPRESSO | Plane-wave DFT[19] | Open-source
SIESTA | DFT with numerical atomic orbitals[20] | Open-source
TeraChem | GPU-accelerated QM | Commercial
TURBOMOLE | DFT / post-HF  | Commercial
VASP | Plane-wave DFT  | Commercial
WIEN2k | Full-potential LAPW DFT  | Commercial
YAMBO | Many-body perturbation theory (GW/BSE)[21] | Open-source

## Molecular dynamics

See also: Physics:Comparison of software for molecular mechanics modeling

Software  | Primary domain / method  | License

|
|

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

## Molecular modeling software

See also: Software:Molecular design software and List of protein-ligand docking software

Software  | Primary domain / method  | License

|
|

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

## Cheminformatics, docking, and modeling

See also: Chemistry:List of cheminformatics toolkits

Software  | Primary domain / method  | License

|
|

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

## Utilities and frameworks

Software  | Primary domain / method  | License

|
|

Aqion | pH / aqueous chemistry modeling  | Free
Cantera | Chemical kinetics / thermodynamics | Open-source
CASINO | Quantum Monte Carlo | Open-source
CONQUEST | Linear-scaling DFT  | Open-source
COSILAB | Combustion modeling  | Commercial
DP code | Density-functional perturbation theory  | Open-source
EXC code | Excited-state calculations  | Open-source
ECCE | Workflow / visualization  | Open-source
FDMNES | X-ray spectroscopy calculations  | Open-source
Internal Coordinate Mechanics | Conformational modeling  | Open-source
Kinetic PreProcessor | Chemical kinetics  | Free
LHASA | Retrosynthetic planning  | Free
NanoLanguage | Scripting language for ATK | Commercial
OctaDist | Geometry analysis  | Open-source
Quantum Chemistry Program Exchange | QC source code archive  |

Mixed licenses

Spinach | Spin dynamics simulations  | Open-source
Valence bond programs | VB theory packages  |

Mixed licenses

## 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

1. ↑ "ABINIT". https://github.com/abinit.
2. ↑ "NNairIITK/BigDFT". September 12, 2025. https://github.com/NNairIITK/BigDFT.
3. ↑ "cp2k/cp2k". December 27, 2025. https://github.com/cp2k/cp2k.
4. ↑ "Dalton / Dalton · GitLab". https://gitlab.com/dalton/dalton.
5. ↑ "DIRAC: Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations". https://www.diracprogram.org/doku.php?id=start.
6. ↑ "Documentation Dirac". https://www.scm.com/doc/plams/interfaces/dirac.html.
7. ↑ Wortmann, Daniel; Michalicek, Gregor; Baadji, Nadjib; Beida, Wejdan; Betzinger, Markus; Bihlmayer, Gustav; Bornhake, Thomas; Bröder, Jens et al. (September 17, 2025). "FLEUR". https://iffgit.fz-juelich.de/fleur/fleur.
8. ↑ "FreeON/freeon". April 12, 2023. https://github.com/FreeON/freeon.
9. ↑ "m-a-d-n-e-s-s/madness". December 11, 2025. https://github.com/m-a-d-n-e-s-s/madness.
10. ↑ "ValeevGroup/mpqc". December 10, 2025. https://github.com/ValeevGroup/mpqc.
11. ↑ Moussa, Jonathan E.; Stewart, James J. P. (October 27, 2025). "MOPAC". https://github.com/openmopac/mopac.
12. ↑ "nwchemgit/nwchem". December 23, 2025. https://github.com/nwchemgit/nwchem.
13. ↑ "octopus-code / octopus · GitLab". https://gitlab.com/octopus-code/octopus.
14. ↑ "PARSEC-real-space-code/PARSEC". November 7, 2025. https://github.com/PARSEC-real-space-code/PARSEC.
15. ↑ "d3iven005/PLATO-tools". August 12, 2025. https://github.com/d3iven005/PLATO-tools.
16. ↑ "psi4/psi4". December 26, 2025. https://github.com/psi4/psi4.
17. ↑ "pyscf/pyscf". December 24, 2025. https://github.com/pyscf/pyscf.
18. ↑ "qboxcode". https://github.com/qboxcode.
19. ↑ "QEF - Quantum ESPRESSO Foundation / q-e · GitLab". https://gitlab.com/QEF/q-e.
20. ↑ "siesta-project / siesta · GitLab". https://gitlab.com/siesta-project/siesta.
21. ↑ "yambo-code/yambo". December 19, 2025. https://github.com/yambo-code/yambo.

## 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

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