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List of materials science software

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

Density functional theory (DFT) and electronic-structure codes

See also: Density functional theory and Electronic structure
Software Description License
ABINIT Plane-wave DFT and pseudopotential code Open-source
CASTEP Plane-wave DFT code for materials modeling Commercial
CP2K Atomistic and electronic structure simulations Open-source
CRYSTAL Gaussian-type orbital DFT for periodic systems Commercial
DMol3 Density functional theory / quantum chemistry for molecules and materials Commercial
FHI-aims All-electron DFT code using numeric atom-centered orbitals Open-source
Gaussian Quantum chemistry DFT and ab initio calculations Commercial
NWChem Scalable computational chemistry package including DFT Open-source
Octopus Real-space TDDFT and electronic structure simulations Open-source
OpenMX DFT code using pseudopotentials and localized orbitals Open-source
Quantum ESPRESSO Plane-wave DFT and materials modeling suite Open-source
SIESTA DFT with numerical atomic orbitals for large systems Open-source
VASP Plane-wave DFT code for periodic systems Commercial
WIEN2k All-electron DFT using augmented plane waves Commercial
VASP Density functional theory / ab initio quantum chemistry Commercial

Molecular dynamics (MD)

See also: Molecular dynamics
Software Description License
LAMMPS Classical molecular dynamics for materials modeling Open-source
GROMACS High-performance molecular dynamics Open-source

Kinetic Monte Carlo / mesoscopic modeling

See also: Kinetic Monte Carlo and Mesoscopic physics
Software Description License
CASINO Quantum Monte Carlo simulations of electronic structure Commercial
KMCLib[1] Kinetic Monte Carlo simulations for lattice models Open-source
OpenKIM Repository and runtime for interatomic potentials Open-source

Phase-field and microstructure evolution

See also: Phase-field model
Software Description License
FiPy[2] Python-based finite volume solver for phase-field modeling Open-source
MOOSE Multiphysics framework including phase-field modules Open-source
OpenPhase[3] Phase-field microstructure evolution simulation Open-source
MICRESS[4] Phase-field simulation for metallurgical microstructures Commercial

Finite-element / continuum materials simulation

See also: Finite element method and Continuum mechanics
Software Description License
ABAQUS Commercial FEM solver for structural and continuum mechanics Commercial
ANSYS Commercial finite-element and multiphysics simulation suite Commercial
COMSOL Multiphysics Multiphysics FEM solver including structural, thermal, and fluid simulations Commercial
Elmer FEM Open-source multiphysics finite-element solver Open-source
OpenFOAM Open-source computational fluid dynamics and continuum mechanics solver Open-source

Crystallography, diffraction, and materials analysis

See also: Crystallography and Diffraction
Software Description License
Crystalmaker[5] Crystallography and molecular modeling visualization Commercial
FullProf[6] Rietveld analysis of X-ray and neutron powder diffraction data Commercial
General Structure Analysis System (GSAS)[7] Crystallographic structure refinement and analysis Commercial
Jmol Open-source molecular and crystal structure visualization Open-source
Materials Studio Commercial molecular and materials modeling suite Commercial
VESTA[8] Visualization of crystal, volumetric, and morphology data Commercial

See also

  • AFLOW – automatic framework for high-throughput materials discovery
  • Materials Cloud – platform for computational materials data and workflows


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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