List of software for nanostructures modeling

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Image:Nanotube(10,10)Armchair.png.]]

This is a list of notable computer programs that are used to model nanostructures at the levels of classical mechanics{{Cite journal |title=Carbon nanotube structures: molecular dynamics simulation at realistic limit |journal=Computer Physics Communications |volume=146 |issue=1 |year=2002 |last1=Huhtala |first1=Maria |last2=Kuronen |first2=Antti |last3=Kaski |first3=Kimmo |url=http://www.princeton.edu/~msammalk/publications/cpc146_02.pdf |doi=10.1016/S0010-4655(02)00432-0 |page=30 |bibcode=2002CoPhC.146...30H |url-status=dead |archiveurl=https://web.archive.org/web/20080627183309/http://www.princeton.edu/~msammalk/publications/cpc146_02.pdf |archivedate=27 June 2008}} and quantum mechanics.

• Furiousatoms{{Cite web |title=FURIOUSATOMS |url=https://furiousatoms.com/ |access-date=2022-04-08 |website=furiousatoms.com}} - a powerful software for molecular modelling and visualization
• Aionics.io[http://www.aionics.io Aionics] - a powerful platform for nanoscale modelling
• Ascalaph Designer
• Atomistix ToolKit and Virtual NanoLab{{Cite journal |title= Density-functional method for non-equilibrium electron transport |journal= Physical Review B |volume= 65 |issue= 16 |year= 2002 |page= 165401 |author= Brandbyge, Mozos, Ordejón, Taylor and Stokbro |doi= 10.1103/PhysRevB.65.165401 |arxiv= cond-mat/0110650 |bibcode = 2002PhRvB..65p5401B|s2cid= 44943573 }}
• CoNTub
• CP2K
• CST Studio Suite[http://www.cst.com/ CST Studio Suite]
• Deneb{{usurped|1=[https://web.archive.org/web/20130408083729/https://www.atelgraphics.com/ 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[http://www.exabyte.io Exabyte] - 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[http://www.nanorex.com/ Nanoengineer-1] {{webarchive|url=https://web.archive.org/web/20150801191933/http://nanorex.com/ |date=2015-08-01 }} – 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[http://www.jcrystal.com/ Nanotube Modeler]
• NEMO 3-D[https://engineering.purdue.edu/gekcogrp/software-projects/nemo3D/ 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[http://nanohub.org/tools/qdot Quantum Dot Lab]
• nextnano[https://www.nextnano.com nextnano.com] 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[http://www.materialsdesign.com/medea Materials Design MedeA]
• Materials Studio
• Materials Square[https://www.materialssquare.com Materials Square] - a cloud-based materials simulation web platform, provides GUI for Quantum Espresso, LAMMPS, and Open Calphad
• MBN Explorer and MBN Studio{{cite book |title= Multiscale Modeling of Complex Molecular Structure and Dynamics with MBN Explorer|author1=I.A. Solov'yov |author2=A.V. Korol |author3=A.V. Solov'yov |year= 2017 |publisher=Springer International Publishing |isbn= 978-3-319-56085-4 }}{{cite web|title=MBN Explorer and MBN Studio software|url=http://mbnresearch.com/software-0}}
• MD-kMC[https://web.archive.org/web/20090624043750/http://www.kintechlab.com/products/md-kmc/ MD-kMC]
• PARCAS{{Cite journal|last1=Nordlund|first1=K.|last2=Ghaly|first2=M.|last3=Averback|first3=R. S.|last4=Caturla|first4=M.|last5=Diaz de la Rubia|first5=T.|last6=Tarus|first6=J.|date=1998-04-01|title=Defect production in collision cascades in elemental semiconductors and fcc metals|journal=Physical Review B|volume=57|issue=13|pages=7556–7570|doi=10.1103/PhysRevB.57.7556|bibcode=1998PhRvB..57.7556N}}{{Cite journal|last1=Ghaly|first1=Mai.|last2=Nordlund|first2=Kai.|last3=Averback|first3=R. S.|date=1999|title=Molecular dynamics investigations of surface damage produced by kiloelectronvolt self-bombardment of solids|journal=Philosophical Magazine A|language=en|volume=79|issue=4|pages=795–820|doi=10.1080/01418619908210332|issn=0141-8610|bibcode=1999PMagA..79..795G}}{{Cite journal|last=Nordlund|first=K.|date=1995|title=Molecular dynamics simulation of ion ranges in the 1–100 keV energy range|journal=Computational Materials Science|volume=3|issue=4|pages=448–456|doi=10.1016/0927-0256(94)00085-q|issn=0927-0256}} – Open source molecular dynamics code
• SAMSON: interactive carbon nanotube modeling[https://samson-connect.net/app/main?key=element&uuid=1ebd1e1c-2f89-62bd-02c2-08216dcbd60b SAMSON Element: Nanotube creator] and simulation[https://samson-connect.net/app/main?key=element&uuid=ad608cb6-6971-7cd4-6fcc-34531998e743 SAMSON Element: Brenner interaction model]
• Scigress
• TubeASP[https://web.archive.org/web/20090327223749/http://k.1asphost.com/tubeasp/tubeASP.asp TubeASP]
• Tubegen[http://turin.nss.udel.edu/research/tubegenonline.html Tubegen]
• Wrapping[http://www.photon.t.u-tokyo.ac.jp/~maruyama/wrapping3/wrapping.html Wrapping]