Article · Wikipedia archive · Last revised Jul 12, 2026

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, set up and analyze ab-initio or classical 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 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

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

This is a list of notable computer programs that are used to model nanostructures at the levels of classical mechanics1 and quantum mechanics.

  • Furiousatoms2 - a powerful software for molecular modelling and visualization
  • Aionics.io3 - a powerful platform for nanoscale modelling
  • Ascalaph Designer
  • Atomistix ToolKit and Virtual NanoLab4
  • CoNTub
  • CP2K
  • CST Studio Suite5
  • Deneb6 – 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.io7 - 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-18 – 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 Modeler9
  • NEMO 3-D10 – enables multi-million atom electronic structure simulations in empirical tight binding; open source; an educational version is on nanoHUB and Quantum Dot Lab11
  • nextnano12 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 MedeA13
  • Materials Studio
  • Materials Square14 - a cloud-based materials simulation web platform, provides GUI for Quantum Espresso, LAMMPS, and Open Calphad
  • MBN Explorer and MBN Studio1516
  • MD-kMC17
  • PARCAS181920 – Open source molecular dynamics code
  • SAMSON: interactive carbon nanotube modeling21 and simulation22
  • Scigress
  • TubeASP23
  • Tubegen24
  • Wrapping25
See also

See also

References

References

  1. Huhtala, Maria; Kuronen, Antti; Kaski, Kimmo (2002). "Carbon nanotube structures: molecular dynamics simulation at realistic limit" (PDF). Computer Physics Communications. 146 (1): 30. Bibcode:2002CoPhC.146...30H. doi:10.1016/S0010-4655(02)00432-0. Archived from the original (PDF) on 27 June 2008.
  2. "FURIOUSATOMS". furiousatoms.com. Retrieved 2022-04-08.
  3. Aionics
  4. Brandbyge, Mozos, Ordejón, Taylor and Stokbro (2002). "Density-functional method for non-equilibrium electron transport". Physical Review B. 65 (16) 165401. arXiv:cond-mat/0110650. Bibcode:2002PhRvB..65p5401B. doi:10.1103/PhysRevB.65.165401. S2CID 44943573.{{cite journal}}: CS1 maint: multiple names: authors list (link)
  5. CST Studio Suite
  6. Deneb
  7. Exabyte
  8. Nanoengineer-1 Archived 2015-08-01 at the Wayback Machine
  9. Nanotube Modeler
  10. NEMO 3-D
  11. Quantum Dot Lab
  12. nextnano.com
  13. Materials Design MedeA
  14. Materials Square
  15. I.A. Solov'yov; A.V. Korol; A.V. Solov'yov (2017). Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer. Springer International Publishing. ISBN 978-3-319-56085-4.
  16. "MBN Explorer and MBN Studio software".
  17. MD-kMC
  18. Nordlund, K.; Ghaly, M.; Averback, R. S.; Caturla, M.; Diaz de la Rubia, T.; Tarus, J. (1998-04-01). "Defect production in collision cascades in elemental semiconductors and fcc metals". Physical Review B. 57 (13): 7556–7570. Bibcode:1998PhRvB..57.7556N. doi:10.1103/PhysRevB.57.7556.
  19. Ghaly, Mai.; Nordlund, Kai.; Averback, R. S. (1999). "Molecular dynamics investigations of surface damage produced by kiloelectronvolt self-bombardment of solids". Philosophical Magazine A. 79 (4): 795–820. Bibcode:1999PMagA..79..795G. doi:10.1080/01418619908210332. ISSN 0141-8610.
  20. Nordlund, K. (1995). "Molecular dynamics simulation of ion ranges in the 1–100 keV energy range". Computational Materials Science. 3 (4): 448–456. doi:10.1016/0927-0256(94)00085-q. ISSN 0927-0256.
  21. SAMSON Element: Nanotube creator
  22. SAMSON Element: Brenner interaction model
  23. TubeASP
  24. Tubegen
  25. Wrapping