List of computational materials science software

Last updated

This is a list of computational materials science software, including programs used for modeling, simulation, and analysis of materials at electronic, atomistic, mesoscopic, and continuum scales.

Contents

Density functional theory (DFT) and electronic-structure codes

SoftwareDescriptionLicense
ABINIT Plane-wave DFT and pseudopotential codeOpen-source
CASTEP Plane-wave DFT code for materials modelingCommercial
CP2K Atomistic and electronic structure simulationsOpen-source
CRYSTAL Gaussian-type orbital DFT for periodic systemsCommercial
DMol3 Density functional theory / quantum chemistry for molecules and materialsCommercial
FHI-aims All-electron DFT code using numeric atom-centered orbitalsOpen-source
Gaussian Quantum chemistry DFT and ab initio calculationsCommercial
NWChem Scalable computational chemistry package including DFTOpen-source
Octopus Real-space TDDFT and electronic structure simulationsOpen-source
OpenMX DFT code using pseudopotentials and localized orbitalsOpen-source
Quantum ESPRESSO Plane-wave DFT and materials modeling suiteOpen-source
SIESTA DFT with numerical atomic orbitals for large systemsOpen-source
VASP Plane-wave DFT code for periodic systemsCommercial
WIEN2k All-electron DFT using augmented plane wavesCommercial
VASP Density functional theory / ab initio quantum chemistryCommercial

Molecular dynamics (MD)

SoftwareDescriptionLicense
LAMMPS Classical molecular dynamics for materials modelingOpen-source
GROMACS High-performance molecular dynamicsOpen-source

Kinetic Monte Carlo / mesoscopic modeling

SoftwareDescriptionLicense
CASINO Quantum Monte Carlo simulations of electronic structureCommercial
KMCLib [1] Kinetic Monte Carlo simulations for lattice modelsOpen-source
OpenKIM Repository and runtime for interatomic potentialsOpen-source

Phase-field and microstructure evolution

SoftwareDescriptionLicense
FiPy [2] Python-based finite volume solver for phase-field modelingOpen-source
MOOSE Multiphysics framework including phase-field modulesOpen-source
OpenPhase [3] Phase-field microstructure evolution simulationOpen-source
MICRESS [4] Phase-field simulation for metallurgical microstructuresCommercial

Finite-element / continuum materials simulation

SoftwareDescriptionLicense
ABAQUS Commercial FEM solver for structural and continuum mechanicsCommercial
ANSYS Commercial finite-element and multiphysics simulation suiteCommercial
COMSOL Multiphysics Multiphysics FEM solver including structural, thermal, and fluid simulationsCommercial
Elmer FEM Open-source multiphysics finite-element solverOpen-source
OpenFOAM Open-source computational fluid dynamics and continuum mechanics solverOpen-source

Crystallography, diffraction, and materials analysis

SoftwareDescriptionLicense
Crystalmaker [5] Crystallography and molecular modeling visualizationCommercial
FullProf [6] Rietveld analysis of X-ray and neutron powder diffraction dataCommercial
General Structure Analysis System (GSAS) [7] Crystallographic structure refinement and analysisCommercial
Jmol Open-source molecular and crystal structure visualizationOpen-source
Materials Studio Commercial molecular and materials modeling suiteCommercial
VESTA [8] Visualization of crystal, volumetric, and morphology dataCommercial

See also

References

  1. ↑ "GitHub - leetmaa/KMCLib: A kinetic Monte Carlo Python/C++ library". github.com. Retrieved 2025-11-25.
  2. ↑ "GitHub - usnistgov/fipy: FiPy is a Finite Volume PDE solver written in Python". github.com. Retrieved 2025-11-25.
  3. ↑ "OpenPhase | Academic". openphase.rub.de. Retrieved 2025-11-25.
  4. ↑ "MICRESS Documentation". docs.micress.de. Retrieved 2025-11-25.
  5. ↑ "CrystalMaker Software: Crystal & Molecular Structures Modelling and Diffraction". CrystalMaker Software. Retrieved 2025-11-25.
  6. ↑ "FullProf Suite". www.ill.eu. Retrieved 2025-11-25.
  7. ↑ "GSAS-II - Crystallography Data Analysis Software". subversion.xray.aps.anl.gov. Retrieved 2025-11-25.
  8. ↑ "VESTA". jp-minerals.org. Retrieved 2025-11-25.
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