List of software for nanostructures modeling

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Three dimensional molecular model of an all-carbon tubular fullerene.

This is a list of computer programs that are used to model nanostructures at the levels of classical mechanics[1] and quantum mechanics.

  • Ascalaph Designer
  • Atomistix ToolKit and Virtual NanoLab[2]
  • CST Studio Suite[3]
  • CoNTub
  • Deneb[4] – graphical user interface (GUI) for SIESTA, VASP, QE, etc., DFT calculation packages
  • 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
  • Nanohub allows simulating geometry, electronic properties and electrical transport phenomena in various nanostructures
  • Ninithi – carbon nanotube, graphene, and Fullerene modelling software
  • Nanoengineer-1[5] – developed by company Nanorex, but the website doesn't work, may be unavailable
  • NEMO 3-D[6] – enables multi-million atom electronic structure simulations in empirical tight binding; open source; an educational version is on nanoHUB and Quantum Dot Lab[7]
  • Nanotube Modeler[8]
  • Materials Design MedeA[9]
  • Materials Studio
  • MD-kMC[10]
  • Scigress
  • TubeASP[11]
  • Tubegen[12]
  • Wrapping[13]

See also[edit]


  1. ^ Huhtala, Maria; Kuronen, Antti; Kaski, Kimmo (2002). "Carbon nanotube structures: molecular dynamics simulation at realistic limit" (PDF). Computer Physics Communications. 146: 30. Bibcode:2002CoPhC.146...30H. doi:10.1016/S0010-4655(02)00432-0. Archived from the original (PDF) on 27 June 2008. 
  2. ^ Brandbyge, Mozos, Ordejón, Taylor and Stokbro (2002). "Density-functional method for non-equilibrium electron transport". Physical Review B. 65: 165401. arXiv:cond-mat/0110650Freely accessible. Bibcode:2002PhRvB..65p5401B. doi:10.1103/PhysRevB.65.165401. 
  3. ^ CST Studio Suite
  4. ^ Deneb
  5. ^ Nanoengineer-1
  6. ^ NEMO 3-D
  7. ^ Quantum Dot Lab
  8. ^ Nanotube Modeler
  9. ^ Materials Design MedeA
  10. ^ MD-kMC
  11. ^ TubeASP
  12. ^ Tubegen
  13. ^ Wrapping