upward

Software

Visualizers (free)

Avogadro

Jmol

Molecular modeling environments

With solvers

ADF

HyperChem (molecules only)

Materials Studio by Accelrys

MedeA

MStudio Mindlab

Schrodinger (Jaguar, Maestro, Macromodel)

Spartan (molecules only)

Without solvers

Atomistix ToolKit (academic)

ChemCraft

Gabedit (free)

PyADF

Pyiron (IDE for computational materials science)

WebMO (free online version requiring Perl and Apache server)

Other environments

Rosetta (academic, proteins and nucleic acids)

Solvers

Wikipedia

Ab initio molecules and crystals

BigDFT (free, wavelets)

CP2K (free, GTO and PW +MD +TB +classical MD)

CRYSTAL (GTO)

FHI-aims (numerical AO)

Gaussian (GTO)

NWChem (academic)

Octopus (grid-based +TDDFT)

Ab initio molecules

Columbus (academic, MRCI)

Firefly (academic)

FreeON (free, linear scaling +PBC +MD)

GAMESS (academic)

Molpro (MRCI)

Ab initio crystals

ABINIT (free)

CASTEP (+MD)

Conquest (academic, linear scaling)

GPAW (grid-based projector-augmented wave method)

ONETEP (Wannier, linear scaling)

Quantum ESPRESSO (free)

SIESTA (academic, optimized LCAO, linear scaling + MD)

VASP (+MD)

WIEN2k (augmented PW and local orbitals)

Yambo (free, post-DFT)

Semiempirical

AMPAC (+GUI)

MOPAC (academic)

Density functional tight binding

DFTB+ (academic +DFT)

xtb (academic)

Tight binding

Fireball

NEMO-3D (free)

Plato (academic +DFT)

Classical molecular mechanics

AMBER (biomolecules)

CHARMM

CONFLEX

GROMACS (free)

GULP (academic)

LAMMPS (free)

NAMD (free)

TINKER (free)

Other solvers

BerkeleyGW (academic)

Other simulators and solvers

ADC-connect - algebraic-diagrammatic construction (python)

ANT - nonadiabatic MD (academic)

CASINO - quantum MC (academic)

Dirac - relativistic effects (academic)

libAtoms+QUIP - MD+TB

MCTDH - quantum MD (academic)

MS2 - MD for thermodynamics of liquids

PYXAID - nonadiabatic MD (free)

QMCPACK - quantum MC (free)

QWalk - quantum MC (free)

Materials modeling environments

AiiDA - Automated Interactive Infrastructure and Database for Computational Science

Atomate

ASE - Atomic Simulation Environment

ESL - Electronic Structure Library (CECAM)

MatCloud - based on VASP

Pymatgen - Python Materials Genomics

Multiscale modeling

DAMASK - the Dusseldorf Advanced Material Simulation Kit

Other tools

ATAT - Alloy Theoretic Automated Toolkit

FDA - Computation of Atomic Orbitals (free, Density Functional method and the Xalpha functional)

LocVib - vibrations localization

Molecular Dynamics Studio - simplifies MD in LAMMPS

MOVIPAC - vibrational spectroscopy (numerical derivatives)

NBO6 - Natural Bond Orbital analysis (see also NBO5)

OpenMM - MD Toolkit (free)

SeeK-path - k-path finder and visualizer

TRAVIS - Trajectory Analyzer and Visualizer