tag:joss.theoj.org,2005:/papers/tagged/material%20simulationJournal of Open Source Software2024-01-28T18:34:03ZJournal of Open Source Softwarehttps://joss.theoj.orgtag:joss.theoj.org,2005:Paper/45912024-01-28T18:34:03Z2024-01-29T08:05:01Zmatscipy: materials science at the atomic scale with Pythonaccepted0.8.02023-07-10 11:58:56 UTC932024-01-28 18:34:03 UTC920245668PetrGrigorevAix-Marseille Université, CNRS, CINaM UMR 7325, Campus de Luminy, 13288 Marseille, France0000-0002-6409-9092LucasFrérotDepartment of Microsystems Engineering, University of Freiburg, 79110 Freiburg, Germany0000-0002-4138-1052FraserBirksWarwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, United Kingdom0009-0008-9117-0393AdrienGolaDepartment of Microsystems Engineering, University of Freiburg, 79110 Freiburg, Germany, Institute for Applied Materials, Karlsruhe Institute of Technology, Engelbert-Arnold-Straße 4, 76131 Karlsruhe, Germany0000-0002-5102-1931JacekGolebiowskiDepartment of Materials, Imperial College London, London SW7 2AZ, United Kingdom0000-0001-8053-8318JanGrießerDepartment of Microsystems Engineering, University of Freiburg, 79110 Freiburg, Germany0000-0003-2149-6730JohannesL.HörmannDepartment of Microsystems Engineering, University of Freiburg, 79110 Freiburg, Germany, Cluster of Excellence livMatS, Freiburg Center for Interactive Materials and Bioinspired Technologies, University of Freiburg, Georges-Köhler-Allee 105, 79110 Freiburg, Germany0000-0001-5867-695XAndreasKlemenzFraunhofer IWM, MikroTribologie Centrum µTC, Wöhlerstraße 11, 79108 Freiburg, Germany0000-0001-5677-5639GianpietroMorasFraunhofer IWM, MikroTribologie Centrum µTC, Wöhlerstraße 11, 79108 Freiburg, Germany0000-0002-4623-2881WolframG.NöhringDepartment of Microsystems Engineering, University of Freiburg, 79110 Freiburg, Germany0000-0003-4203-755XJonasA.OldenstaedtDepartment of Microsystems Engineering, University of Freiburg, 79110 Freiburg, Germany0000-0002-7475-3019PunitPatelWarwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, United KingdomThomasReichenbachFraunhofer IWM, MikroTribologie Centrum µTC, Wöhlerstraße 11, 79108 Freiburg, Germany0000-0001-7477-6248ThomasRockeWarwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, United Kingdom0000-0002-4612-9112LakshmiShenoyWarwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, United Kingdom0000-0001-5760-3345MichaelWalterCluster of Excellence livMatS, Freiburg Center for Interactive Materials and Bioinspired Technologies, University of Freiburg, Georges-Köhler-Allee 105, 79110 Freiburg, Germany0000-0001-6679-2491SimonWengertFritz Haber Institute of the Max Planck Society, Faradayweg 4-6, 14195 Berlin, Germany0000-0002-8008-1482LeiZhangEngineering and Technology Institute Groningen, Faculty of Science and Engineering, University of Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands0000-0003-4414-7111JamesR.KermodeWarwick Centre for Predictive Modelling, School of Engineering, University of Warwick, Coventry CV4 7AL, United Kingdom0000-0001-6755-6271LarsPastewkaDepartment of Microsystems Engineering, University of Freiburg, 79110 Freiburg, Germany, Cluster of Excellence livMatS, Freiburg Center for Interactive Materials and Bioinspired Technologies, University of Freiburg, Georges-Köhler-Allee 105, 79110 Freiburg, Germany0000-0001-8351-733610.21105/joss.05668https://doi.org/10.5281/zenodo.10564956C++, C, Meson, Python, Rubyhttps://joss.theoj.org/papers/10.21105/joss.05668.pdfMaterial Science, Atomistic simulationstag:joss.theoj.org,2005:Paper/48562023-12-15T17:52:44Z2023-12-18T20:30:09ZFlowerMD: Flexible Library of Organic Workflows and Extensible Recipes for Molecular Dynamicsacceptedv1.0.02023-10-18 20:22:59 UTC922023-12-15 17:52:44 UTC820235989MarjanAlbooyehBoise State University, Boise, ID, United States of America0009-0001-9565-3076ChrisJonesBoise State University, Boise, ID, United States of America0000-0002-6196-5274RainierBarrettBoise State University, Boise, ID, United States of America0000-0002-5728-9074EricJankowskiBoise State University, Boise, ID, United States of America0000-0002-3267-141010.21105/joss.05989https://doi.org/10.5281/zenodo.10215501Python, Jupyter Notebookhttps://joss.theoj.org/papers/10.21105/joss.05989.pdfmolecular simulation, materials science, molecular dynamics, polymers, HOOMD-bluetag:joss.theoj.org,2005:Paper/44952023-07-31T20:59:26Z2023-08-01T08:54:15ZCRATE: A Python package to perform fast material simulationsacceptedv1.0.22023-05-18 21:14:00 UTC872023-07-31 20:59:26 UTC820235594BernardoP.FerreiraSchool of Engineering, Brown University, United States of America, Faculty of Engineering, University of Porto, Portugal0000-0001-5956-3877F.M. AndradePiresFaculty of Engineering, University of Porto, Portugal0000-0002-4802-6360MiguelA.BessaSchool of Engineering, Brown University, United States of America0000-0002-6216-035510.21105/joss.05594https://doi.org/10.5281/zenodo.8199879Pythonhttps://joss.theoj.org/papers/10.21105/joss.05594.pdfcomputational mechanics, material simulation, homogenization, clusteringtag:joss.theoj.org,2005:Paper/36822022-11-28T08:23:39Z2022-11-29T00:01:08Zstrucscan: A lightweight Python-based framework for high-throughput material simulationaccepted1.02022-06-27 12:33:03 UTC792022-11-28 08:23:39 UTC720224719IsabelPietkaInterdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr University Bochum, Bochum, GermanyRalfDrautzInterdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr University Bochum, Bochum, GermanyThomasHammerschmidtInterdisciplinary Centre for Advanced Materials Simulation (ICAMS), Ruhr University Bochum, Bochum, Germany10.21105/joss.04719https://doi.org/10.5281/zenodo.7313602Pythonhttps://joss.theoj.org/papers/10.21105/joss.04719.pdfmaterial simulation, high-throughput, ab initiotag:joss.theoj.org,2005:Paper/36772022-09-23T14:44:23Z2022-09-26T12:03:03Zsolid_dmft: gray-boxing DFT+DMFT materials simulations with TRIQSaccepted3.1.12022-06-24 14:30:46 UTC772022-09-23 14:44:23 UTC720224623MaximilianE.MerkelMaterials Theory, ETH Zürich, Wolfgang-Pauli-Strasse 27, 8093 Zürich, Switzerland0000-0003-2589-9625AlbertoCartaMaterials Theory, ETH Zürich, Wolfgang-Pauli-Strasse 27, 8093 Zürich, Switzerland0000-0003-0705-0281SophieBeckCenter for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, NY 10010, USA0000-0002-9336-6065AlexanderHampelCenter for Computational Quantum Physics, Flatiron Institute, 162 5th Avenue, New York, NY 10010, USA0000-0003-1041-861410.21105/joss.04623https://doi.org/10.5281/zenodo.7105085PHPhttps://joss.theoj.org/papers/10.21105/joss.04623.pdfPython, electronic structure theory, solid-state, computational materials science, correlated electrons, dynamical mean-field theorytag:joss.theoj.org,2005:Paper/32422022-03-03T18:08:16Z2022-03-04T00:01:07ZSurfinPy 2.0: A Phase Diagram Generator for Surfaces and Bulk Phasesacceptedv2.02021-12-09 14:02:32 UTC712022-03-03 18:08:16 UTC720224014JoshuaS.TseDepartment of Chemistry, University of Huddersfield0000-0002-1320-557XMarcoMolinariDepartment of Chemistry, University of Huddersfield0000-0001-7144-6075StephenC.ParkerDepartment of Chemistry, University of Bath0000-0003-3804-0975AdamR.SymingtonDepartment of Chemistry, University of Bath0000-0001-6059-497X10.21105/joss.04014https://doi.org/10.5281/zenodo.6250513Pythonhttps://joss.theoj.org/papers/10.21105/joss.04014.pdfChemistry, Physicsmar, Density Functional Theory, Solid State Chemistry, Simulation, materialstag:joss.theoj.org,2005:Paper/20462021-03-04T16:01:15Z2021-03-05T00:01:54Zpolypy - Analysis Tools for Solid State Molecular Dynamics and Monte Carlo Trajectoriesaccepted0.82020-09-29 11:38:20 UTC592021-03-04 16:01:15 UTC620212824AdamR.SymingtonDepartment of Chemistry, University of Bath0000-0001-6059-497X10.21105/joss.02824https://doi.org/10.5281/zenodo.4568493Pythonhttps://joss.theoj.org/papers/10.21105/joss.02824.pdfChemistry, Physics, Materials Science, Solid State Chemistry, Simulation, Molecular Dynamics, Monte Carlotag:joss.theoj.org,2005:Paper/20602021-01-07T22:06:36Z2021-12-27T17:54:04ZGIMS: Graphical Interface for Materials Simulationsaccepted1.0.02020-10-06 15:26:57 UTC572021-01-07 22:06:36 UTC620212767SebastianKokottThe NOMAD Laboratory at the Fritz Haber Institute of the Max Planck Society, Berlin, Germany0000-0003-1066-6909IkerHurtadoThe NOMAD Laboratory at the Fritz Haber Institute of the Max Planck Society, Berlin, Germany0000-0003-3805-4912ChristianVorwerkInstitut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany0000-0002-2516-9553ClaudiaDraxlInstitut für Physik and IRIS Adlershof, Humboldt-Universität zu Berlin, Berlin, Germany0000-0003-3523-6657VolkerBlumDepartment of Mechanical Engineering and Materials Science, Duke University, Durham, NC, United States of America0000-0001-8660-7230MatthiasSchefflerThe NOMAD Laboratory at the Fritz Haber Institute of the Max Planck Society, Berlin, Germany0000-0002-1280-987310.21105/joss.02767https://doi.org/10.5281/zenodo.4386436Python, JavaScripthttps://joss.theoj.org/papers/10.21105/joss.02767.pdfComputational Materials Science, Electronic Structure Theory, Density Functional Theorytag:joss.theoj.org,2005:Paper/8302019-02-20T12:47:41Z2021-02-15T11:32:37Zsurfinpy: A Surface Phase Diagram Generatoraccepted0.82019-01-25 13:49:32 UTC342019-02-20 12:47:41 UTC420191210AdamR.SymingtonDepartment of Chemistry, University of Bath0000-0001-6059-497XJoshuaTseDepartment of Chemistry, University of Huddersfield0000-0002-1320-557XMarcoMolinariDepartment of Chemistry, University of Huddersfield0000-0001-7144-6075ArnaudMarmierFET - Engineering, Design and Mathematics, University of the West of England0000-0003-3836-0004StephenC.ParkerDepartment of Chemistry, University of Bath0000-0003-3804-097510.21105/joss.01210https://doi.org/10.5281/zenodo.2573647Pythonhttps://joss.theoj.org/papers/10.21105/joss.01210.pdfChemistry, Physics, Density Functional Theory, Solid State Chemistry, Simulation, materialstag:joss.theoj.org,2005:Paper/4902018-08-02T15:57:56Z2021-02-15T11:33:24Zpysrim: Automation, Analysis, and Plotting of SRIM Calculationsacceptedv0.5.32018-05-04 15:57:41 UTC282018-08-02 15:57:56 UTC32018829ChristopherOstrouchovDepartment of Material Science and Engineering, University of Tennessee0000-0002-8734-4564YanwenZhangDivision Materials Science and Technology, Oak Ridge National Laboratory0000-0003-1833-3885WilliamJ.WeberDepartment of Material Science and Engineering, University of Tennessee, Division Materials Science and Technology, Oak Ridge National Laboratory0000-0002-9017-736510.21105/joss.00829https://doi.org/10.5281/zenodo.1326538Pythonhttps://joss.theoj.org/papers/10.21105/joss.00829.pdfSRIM, nuclear materials, simulation, monte carlo, python