List of software for nanostructures modeling

Last updated October 01, 2025

Three dimensional molecular model of an all-carbon tubular fullerene. Nanotube(10,10)Armchair.png — Three dimensional molecular model of an all-carbon tubular fullerene.

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

Furiousatoms ^[2] - a powerful software for molecular modelling and visualization
Aionics.io ^[3] - a powerful platform for nanoscale modelling
Ascalaph Designer
Atomistix ToolKit and Virtual NanoLab ^[4]
CoNTub
CP2K
CST Studio Suite ^[5]
Deneb ^[6] – 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 ^[7] - 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 ^[8] – 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 ^[9]
NEMO 3-D ^[10] – enables multi-million atom electronic structure simulations in empirical tight binding; open source; an educational version is on nanoHUB and Quantum Dot Lab^[11]
nextnano ^[12] 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 ^[13]
Materials Studio
Materials Square ^[14] - a cloud-based materials simulation web platform, provides GUI for Quantum Espresso, LAMMPS, and Open Calphad
MBN Explorer and MBN Studio^[15]^[16]
MD-kMC ^[17]
PARCAS ^[18]^[19]^[20] – Open source molecular dynamics code
SAMSON: interactive carbon nanotube modeling^[21] and simulation^[22]
Scigress
TubeASP ^[23]
Tubegen ^[24]
Wrapping ^[25]

References

↑ 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.
↑ "FURIOUSATOMS". furiousatoms.com. Retrieved 2022-04-08.
↑ Aionics
↑ 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)
↑ CST Studio Suite
↑ Deneb ^{[ usurped ]}
↑ Exabyte
↑ Nanoengineer-1 Archived 2015-08-01 at the Wayback Machine
↑ Nanotube Modeler
↑ NEMO 3-D
↑ Quantum Dot Lab
↑ nextnano.com
↑ Materials Design MedeA
↑ Materials Square
↑ 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.
↑ "MBN Explorer and MBN Studio software".
↑ MD-kMC
↑ 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.
↑ 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.
↑ 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.
↑ SAMSON Element: Nanotube creator
↑ SAMSON Element: Brenner interaction model
↑ TubeASP
↑ Tubegen
↑ Wrapping

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[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 ^{[ usurped ]}

[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] xtnano.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

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List of software for nanostructures modeling

See also

References