Computational chemistry and materials software
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57 packages
ABACUS
DFT software offering plane-wave and numerical atomic-orbital bases, geometry optimization, molecular dynamics, and interfaces to machine-learning-assisted materials methods.
Introduction and official sources →ABINIT
Electronic-structure suite for periodic systems, with plane-wave ground-state calculations, density-functional perturbation theory, and many-body excited-state methods.
Introduction and official sources →ADF
The molecular DFT engine in AMS uses Slater-type orbitals and offers relativistic calculations, spectroscopy and detailed chemical-bonding analysis.
Introduction and official sources →AiiDA
Python workflow infrastructure that submits calculations, records input–output provenance, and organizes reproducible computational research across simulation codes.
Introduction and official sources →Amsterdam Modeling Suite
An integrated modeling suite whose AMS Driver coordinates geometry, dynamics and property workflows across electronic-structure and force-field engines.
Introduction and official sources →ASE
Atomic Simulation Environment supplies Python objects and algorithms for building structures, attaching calculators, optimizing geometries, and analyzing atomistic simulations.
Introduction and official sources →Avogadro
An interactive molecular editor and visualization application for building geometries, preparing calculation inputs, and inspecting structures and electronic-structure outputs.
Introduction and official sources →BAGEL
A parallel electronic-structure library with multiconfigurational wavefunctions, perturbation theory, nuclear gradients and relativistic methods.
Introduction and official sources →BAND
The atomic-orbital periodic DFT engine in AMS supports bulk, surfaces and wires, with all-electron and relativistic treatments and chemical analysis.
Introduction and official sources →BigDFT
A wavelet-basis DFT program with conventional and linear-scaling approaches, flexible boundary conditions and Python-driven workflows.
Introduction and official sources →CASINO
A quantum Monte Carlo program for correlated electronic-structure calculations in atoms, molecules and extended systems using stochastic wavefunction methods.
Introduction and official sources →CASTEP
Plane-wave DFT software for periodic materials, combining structural and electronic calculations with vibrational and spectroscopic properties.
Introduction and official sources →CFOUR
A high-level molecular quantum-chemistry suite centered on coupled-cluster methods, analytic derivatives and accurate spectroscopic properties.
Introduction and official sources →COLUMBUS
A multireference electronic-structure suite offering MCSCF, MR-CISD, MR-ACPF and MR-AQCC, with gradients and selected nonadiabatic couplings.
Introduction and official sources →CONQUEST
A large-scale DFT code supporting diagonalization and linear-scaling calculations, with adjustable precision and parallel execution.
Introduction and official sources →CP2K
Atomistic simulation package combining Gaussian and plane-wave representations, with DFT, molecular dynamics, classical force fields and multiscale modeling.
Introduction and official sources →CREST
A conformer and rotamer ensemble sampling tool originating as an xTB driver, with workflows for conformational exploration, thermochemistry and solvation.
Introduction and official sources →CRYSTAL
A solid-state electronic-structure package using localized Gaussian basis functions for Hartree–Fock, DFT and hybrid-functional calculations.
Introduction and official sources →Dalton
A molecular quantum-chemistry program emphasizing properties and response theory, with HF, DFT, multiconfigurational and correlated methods.
Introduction and official sources →DeePMD-kit
Trains and deploys Deep Potential interatomic models from reference data, connecting machine-learning energy and force predictions to atomistic simulation engines.
Introduction and official sources →DFTB+
A quantum-atomistic engine using approximate density-functional tight-binding methods, available as a standalone program or embeddable library.
Introduction and official sources →DIRAC
Relativistic atomic and molecular electronic-structure software for treating heavy-element effects and molecular properties with two- and four-component methods.
Introduction and official sources →Elk
An all-electron full-potential LAPW code designed for electronic-structure calculations and extensible solid-state method development.
Introduction and official sources →exciting
A full-potential all-electron LAPW package with a particular focus on electronic excitations and theoretical spectroscopy of materials.
Introduction and official sources →FHI-aims
All-electron electronic-structure software using numeric atom-centered orbitals for molecules, surfaces and solids, including DFT and many-body methods.
Introduction and official sources →FLEUR
An all-electron FLAPW materials code with tools for electronic bands, thin films, noncollinear magnetism and spin–orbit physics.
Introduction and official sources →GAMESS (US)
The Iowa State GAMESS program provides molecular electronic-structure methods from Hartree–Fock and DFT to multiconfigurational and correlated wavefunctions.
Introduction and official sources →Gaussian
A licensed electronic-structure package used for molecular energies, structures, vibrational calculations and related quantum-chemical properties.
Introduction and official sources →GPAW
A Python-oriented PAW electronic-structure code with plane-wave, real-space finite-difference and atomic-orbital representations, integrated with ASE.
Introduction and official sources →GROMACS
A molecular simulation toolkit for classical dynamics, with tools for system preparation, trajectories, analysis and free-energy workflows.
Introduction and official sources →JDFTx
A plane-wave DFT code combining electronic structure with fluid and continuum-solvation models, including fixed-potential electrochemical calculations.
Introduction and official sources →LAMMPS
A modular particle-simulation engine with a broad range of classical interaction models, materials methods and optional packages for large-scale simulations.
Introduction and official sources →MACE
An equivariant machine-learning interatomic-potential framework for training models and using pretrained molecular or materials force fields.
Introduction and official sources →Molpro
A molecular electronic-structure package emphasizing correlated wavefunction methods, including coupled-cluster and multireference approaches.
Introduction and official sources →MOPAC (OpenMOPAC)
The modern open-source continuation of MOPAC provides semiempirical molecular-orbital calculations for molecules and materials.
Introduction and official sources →MRCC
A quantum-chemistry suite implementing high-order coupled-cluster and CI methods, DFT and local-correlation approaches for accurate molecular energies.
Introduction and official sources →NWChem
A high-performance computational chemistry suite spanning molecular and periodic electronic structure, classical simulation and combined quantum/classical models.
Introduction and official sources →Octopus
A real-space electronic-structure program emphasizing time-dependent DFT, response calculations and electron dynamics in molecules and materials.
Introduction and official sources →OpenMM
A programmable molecular simulation toolkit with GPU-oriented execution, Python workflows and extensible forces and integration algorithms.
Introduction and official sources →OpenMolcas
An open-source quantum chemistry suite focused on multiconfigurational electronic structure, excited states, spin–orbit effects and spectroscopy.
Introduction and official sources →ORCA
A molecular quantum chemistry package combining DFT, correlated single- and multireference methods, spectroscopy and molecular reaction-path tools.
Introduction and official sources →OVITO
A particle-data visualization and analysis tool with pipeline-based processing for atomistic trajectories, structural classification and microstructure analysis.
Introduction and official sources →Phonopy
A phonon-analysis package for harmonic and quasi-harmonic calculations, providing dispersions, densities of states and vibrational thermodynamic properties.
Introduction and official sources →Psi4
An open-source molecular quantum chemistry engine with a C++ core and Python driver, including DFT, correlated methods and SAPT interaction analysis.
Introduction and official sources →PySCF
A modular Python electronic-structure library covering molecules and periodic solids, designed for composable calculations and method development.
Introduction and official sources →Q-Chem
A molecular electronic-structure suite spanning DFT, correlated wavefunction methods, excited states, solvation and chemical reaction calculations.
Introduction and official sources →QMCPACK
A high-performance quantum Monte Carlo suite with real-space stochastic wavefunction methods and auxiliary-field QMC for correlated electronic systems.
Introduction and official sources →Quantum ESPRESSO
An open-source suite for electronic-structure and nanoscale materials modeling based on density-functional theory, plane waves and pseudopotentials.
Introduction and official sources →RASPA3
A classical simulation package emphasizing Monte Carlo sampling of fluids and adsorption in nanoporous materials, with multiple statistical ensembles.
Introduction and official sources →SIESTA
An electronic-structure and atomistic-simulation package using localized numerical atomic orbitals and pseudopotentials for molecules and extended materials.
Introduction and official sources →TURBOMOLE
A Gaussian-basis electronic-structure suite combining efficient DFT, correlated wavefunctions, excited states, spectroscopy and periodic calculations.
Introduction and official sources →VASP
A licensed plane-wave electronic-structure package for materials, supporting DFT, structural relaxation, molecular dynamics and selected beyond-DFT methods.
Introduction and official sources →VeloxChem
A Python-driven electronic-structure program designed for DFT molecular properties and spectroscopy through response theory on parallel computing systems.
Introduction and official sources →VESTA
A desktop visualizer for crystal structures, volumetric data such as electron density, and crystal morphologies, with isosurfaces and structural overlays.
Introduction and official sources →WIEN2k
An all-electron, full-potential augmented-plane-wave package for calculating electronic structure and properties of solids.
Introduction and official sources →xTB
A semiempirical extended-tight-binding program implementing GFN-family methods for inexpensive geometries, frequencies and molecular screening workflows.
Introduction and official sources →Yambo
A many-body electronic-structure code for excited-state materials properties, including GW, Bethe–Salpeter and nonequilibrium Green-function methods.
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