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Software used for simulations and modeling in materials science

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.

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
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

Software	Description	License
AMBER	Molecular dynamics and force field simulations for biomolecules	Commercial
CHARMM	Molecular dynamics and modeling of biomolecules	Commercial
GROMACS	High-performance molecular dynamics for biomolecules and materials	Open-source
LAMMPS	Classical molecular dynamics for materials modeling	Open-source
NAMD	Parallel molecular dynamics for large biomolecular systems	Open-source
Tinker	Molecular mechanics and dynamics for biomolecules	Open-source

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

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

@@ Line 113: / Line 113: @@
 == Phase-field and microstructure evolution ==
+{| class=”wikitable sortable”
-* FiPyhttps://github.com/usnistgov/fipy
+! Software
-* [[MOOSE (software)|MOOSE]]
+! Description
-* OpenPhasehttps://openphase.rub.de/
+! License
-* MICRESShttps://docs.micress.de/7.2/
+|-
+ FiPyhttps://github.com/usnistgov/fipy
+| Python-based finite volume solver for phase-field modeling
+| {{Open source|Open-source}}
+|-
+ [[MOOSE (software)|MOOSE]]
+| Multiphysics framework including phase-field modules
+| {{Open source|Open-source}}
+|-
+ OpenPhasehttps://openphase.rub.de/
+| Phase-field microstructure evolution simulation
+| {{Open source|Open-source}}
+|-
+ MICRESShttps://docs.micress.de/7.2/
+| Phase-field simulation for metallurgical microstructures
+| {{Nonfree|Commercial}}
+|}
 == Finite-element / continuum materials simulation ==