List of software for nanostructures modeling

This is a list of notable computer programs that are used to model nanostructures at the levels of classical mechanics and quantum mechanics.

• Furiousatoms - a powerful software for molecular modelling and visualization
• Aionics.io - a powerful platform for nanoscale modelling
• Ascalaph Designer
• Atomistix ToolKit and Virtual NanoLab
• CoNTub
• CP2K
• CST Studio Suite
• Deneb – graphical user interface (GUI) for SIESTA, VASP, QE, etc., DFT calculation packages
• Enalos Cloud Platform – a cloud platform containing tools for the digital construction of energy minimized nanotubes and ellipsoidal nanoparticles and the calculation of their atomistic descriptors.
• Exabyte.io - a cloud-native integrated platform for nanoscale modeling, supporting simulations at multiple scales, including Density Functional Theory and Molecular Dynamics
• JCMsuite – a finite element analysis software for simulating optical properties of nanostructures
• LAMMPS – Open source molecular dynamics code
• MAPS - Graphical user interface to build complex systems (nanostructures, polymers, surfaces...), set up and analyze ab-initio (Quantum Espresso, VASP, Abinit, NWChem...) or classical (LAMMPS, Towhee) simulations
• Nanoengineer-1 – developed by company Nanorex, but the website doesn't work, may be unavailable
• nanoHUB allows simulating geometry, electronic properties and electrical transport phenomena in various nanostructures
• Nanotube Modeler
• NEMO 3-D – enables multi-million atom electronic structure simulations in empirical tight binding; open source; an educational version is on nanoHUB and Quantum Dot Lab
• nextnano allows simulating geometry, electronic properties and electrical transport phenomena in various nanostructures using continuum models (commercial software)
• Ninithi – carbon nanotube, graphene, and Fullerene modelling software
• Materials Design MedeA
• Materials Studio
• Materials Square - a cloud-based materials simulation web platform, provides GUI for Quantum Espresso, LAMMPS, and Open Calphad
• MBN Explorer and MBN Studio
• MD-kMC
• PARCAS – Open source molecular dynamics code
• SAMSON: interactive carbon nanotube modeling and simulation
• Scigress
• TubeASP
• Tubegen
• Wrapping