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

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

Molecular dynamics (MD)

Software Description License LAMMPS Classical molecular dynamics for materials modeling GROMACS High-performance molecular dynamics

Kinetic Monte Carlo / mesoscopic modeling

Software Description License CASINO Quantum Monte Carlo simulations of electronic structure KMCLib Kinetic Monte Carlo simulations for lattice models OpenKIM Repository and runtime for interatomic potentials

Phase-field and microstructure evolution

Software Description License FiPy Python-based finite volume solver for phase-field modeling MOOSE Multiphysics framework including phase-field modules OpenPhase Phase-field microstructure evolution simulation MICRESS Phase-field simulation for metallurgical microstructures

Finite-element / continuum materials simulation

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

Crystallography, diffraction, and materials analysis

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

See also

Crystallography Open Database Computational materials science Modelling and Simulation in Materials Science and Engineering Multiscale modeling List of computational physics software List of computational chemistry software List of emerging materials science technologies List of materials science journals

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

References