List of software for nanostructures modeling explained

This is a list of 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]

Notes and References

1. Carbon nanotube structures: molecular dynamics simulation at realistic limit . Computer Physics Communications . 146 . 1 . 2002 . Huhtala . Maria . Kuronen . Antti . Kaski . Kimmo . 10.1016/S0010-4655(02)00432-0 . 30 . 2002CoPhC.146...30H . dead . https://web.archive.org/web/20080627183309/http://www.princeton.edu/~msammalk/publications/cpc146_02.pdf . 27 June 2008.
2. Web site: FURIOUSATOMS . 2022-04-08 . furiousatoms.com.
3. http://www.aionics.io Aionics
4. Density-functional method for non-equilibrium electron transport . Physical Review B . 65 . 16 . 2002 . 165401 . Brandbyge, Mozos, Ordejón, Taylor and Stokbro . 10.1103/PhysRevB.65.165401 . cond-mat/0110650 . 2002PhRvB..65p5401B. 44943573 .
5. http://www.cst.com/ CST Studio Suite
6. http://www.atelgraphics.com/ Deneb
7. http://www.exabyte.io Exabyte
8. http://www.nanorex.com/ Nanoengineer-1
9. http://www.jcrystal.com/ Nanotube Modeler
10. https://engineering.purdue.edu/gekcogrp/software-projects/nemo3D/ NEMO 3-D
11. http://nanohub.org/tools/qdot Quantum Dot Lab
12. https://www.nextnano.com nextnano.com
13. http://www.materialsdesign.com/medea Materials Design MedeA
14. https://www.materialssquare.com Materials Square
15. Book: Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer. I.A. Solov'yov . A.V. Korol . A.V. Solov'yov . 2017 . Springer International Publishing . 978-3-319-56085-4 .
16. Web site: MBN Explorer and MBN Studio software.
17. https://web.archive.org/web/20090624043750/http://www.kintechlab.com/products/md-kmc/ 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. 10.1103/PhysRevB.57.7556. 1998PhRvB..57.7556N.
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. en. 79. 4. 795–820. 10.1080/01418619908210332. 0141-8610. 1999PMagA..79..795G.
20. Nordlund. K.. 1995. Molecular dynamics simulation of ion ranges in the 1–100 keV energy range. Computational Materials Science. 3. 4. 448–456. 10.1016/0927-0256(94)00085-q. 0927-0256.
21. https://samson-connect.net/app/main?key=element&uuid=1ebd1e1c-2f89-62bd-02c2-08216dcbd60b SAMSON Element: Nanotube creator
22. https://samson-connect.net/app/main?key=element&uuid=ad608cb6-6971-7cd4-6fcc-34531998e743 SAMSON Element: Brenner interaction model
23. https://web.archive.org/web/20090327223749/http://k.1asphost.com/tubeasp/tubeASP.asp TubeASP
24. http://turin.nss.udel.edu/research/tubegenonline.html Tubegen
25. http://www.photon.t.u-tokyo.ac.jp/~maruyama/wrapping3/wrapping.html Wrapping