tag:joss.theoj.org,2005:/papers/tagged/Materials%20Science?page=1Journal of Open Source Software2024-02-14T14:57:13ZJournal of Open Source Softwarehttps://joss.theoj.orgtag:joss.theoj.org,2005:Paper/48972024-02-14T14:57:13Z2024-02-19T16:23:56ZPyTASER: Simulating transient absorption spectroscopy (TAS) for crystals from first principlesacceptedv2.2.02023-10-24 15:23:57 UTC942024-02-14 14:57:13 UTC920245999SavyasanchiAggarwalThomas Young Centre and Department of Materials, Imperial College London, London, United Kingdom, Thomas Young Centre and Department of Chemistry, University College London, London, United Kingdom0009-0007-7128-3465SeánR.KavanaghThomas Young Centre and Department of Materials, Imperial College London, London, United Kingdom, Thomas Young Centre and Department of Chemistry, University College London, London, United Kingdom0000-0003-4577-9647YoungWonWooThomas Young Centre and Department of Materials, Imperial College London, London, United Kingdom, Department of Materials Science and Engineering, Yonsei University, Seoul, KoreaLucasG.VergaThomas Young Centre and Department of Materials, Imperial College London, London, United Kingdom0000-0002-7453-238XAlexM.GanoseDepartment of Chemistry, Imperial College London, London, United Kingdom0000-0002-4486-3321AronWalshThomas Young Centre and Department of Materials, Imperial College London, London, United Kingdom0000-0001-5460-703310.21105/joss.05999https://doi.org/10.5281/zenodo.10634762Pythonhttps://joss.theoj.org/papers/10.21105/joss.05999.pdfmaterials science, first-principles, optics, differential-absorption, spectroscopy, density functional theorytag: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/44452024-01-23T12:00:48Z2024-01-24T00:01:21ZFoundry-ML - Software and Services to Simplify Access to Machine Learning Datasets in Materials Scienceacceptedv0.5.12023-04-21 18:46:52 UTC932024-01-23 12:00:48 UTC920245467KjSchmidtGlobus, University of Chicago, Chicago, IL, United States of America, Data Science and Learning Division, Argonne National Laboratory, Lemont, IL, United States of America0000-0002-9373-0058AristanaScourtasGlobus, University of Chicago, Chicago, IL, United States of America, Data Science and Learning Division, Argonne National Laboratory, Lemont, IL, United States of America0000-0002-3917-605XLoganWardData Science and Learning Division, Argonne National Laboratory, Lemont, IL, United States of America0000-0002-1323-5939SteveWangenData Science Institute, University of Wisconsin-Madison, Madison, WI, United States of AmericaMarcusSchwartingDepartment of Computer Science, University of Chicago, Chicago, IL, United States of America0000-0001-6817-7265IsaacDarlingDepartment of Computer Science, University of Chicago, Chicago, IL, United States of AmericaEthanTrueloveDepartment of Computer Science, University of Chicago, Chicago, IL, United States of AmericaAaditAmbadkarGlobus, University of Chicago, Chicago, IL, United States of AmericaRibhavBoseGlobus, University of Chicago, Chicago, IL, United States of AmericaZoaKatokGlobus, University of Chicago, Chicago, IL, United States of AmericaJingruiWeiDepartment of Materials Science and Engineering, University of Wisconsin-Madison, Madison, WI, United States of AmericaXiangguoLiDepartment of Materials Science and Engineering, University of Wisconsin-Madison, Madison, WI, United States of AmericaRyanJacobsDepartment of Materials Science and Engineering, University of Wisconsin-Madison, Madison, WI, United States of America0000-0003-2229-6730LaneSchultzDepartment of Materials Science and Engineering, University of Wisconsin-Madison, Madison, WI, United States of AmericaDoyeonKimDepartment of Materials Science and Engineering, University of Wisconsin-Madison, Madison, WI, United States of AmericaMichaelFerrisDepartment of Computer Science, University of Wisconsin-Madison, Madison, WI, United States of America0000-0002-7652-6776PaulM.VoylesDepartment of Materials Science and Engineering, University of Wisconsin-Madison, Madison, WI, United States of America0000-0001-9438-4284DaneMorganDepartment of Materials Science and Engineering, University of Wisconsin-Madison, Madison, WI, United States of America0000-0002-4911-0046IanFosterGlobus, University of Chicago, Chicago, IL, United States of America, Data Science and Learning Division, Argonne National Laboratory, Lemont, IL, United States of America, Department of Computer Science, University of Chicago, Chicago, IL, United States of America0000-0003-2129-5269BenBlaiszikGlobus, University of Chicago, Chicago, IL, United States of America, Data Science and Learning Division, Argonne National Laboratory, Lemont, IL, United States of America0000-0002-5326-490210.21105/joss.05467https://doi.org/10.5281/zenodo.10494644Pythonhttps://joss.theoj.org/papers/10.21105/joss.05467.pdfMachine Learning, Artificial Intelligence, Materials Science, Datatag:joss.theoj.org,2005:Paper/48252024-01-19T21:37:47Z2024-01-20T00:00:44Zpymatgen-analysis-defects: A Python package for analyzing point defects in crystalline materialsacceptedv2023.08.222023-10-02 01:54:09 UTC932024-01-19 21:37:47 UTC920245941Jimmy-XuanShenLawrence Livermore National Laboratory, Livermore, California 94550, United States0000-0002-2743-7531JoelVarleyLawrence Livermore National Laboratory, Livermore, California 94550, United States0000-0002-5384-524810.21105/joss.05941https://doi.org/10.5281/zenodo.6994437Python, Jupyter Notebookhttps://joss.theoj.org/papers/10.21105/joss.05941.pdfpython, materials science, point defects, finite-size corrections, database buildingtag:joss.theoj.org,2005:Paper/47492024-01-15T13:46:58Z2024-01-19T07:49:00Zeasyunfold: A Python package for unfolding electronic band structuresacceptedv0.3.02023-09-12 14:37:55 UTC932024-01-15 13:46:58 UTC920245974BonanZhuDepartment of Chemistry, University College London, London, United Kingdom, Thomas Young Centre, University College London, London, United Kingdom, The Faraday Institution, Didcot, United Kingdom0000-0001-5601-6130SeánR.KavanaghDepartment of Chemistry, University College London, London, United Kingdom, Thomas Young Centre, University College London, London, United Kingdom, Department of Materials, Imperial College London, London, United Kingdom0000-0003-4577-9647DavidScanlonDepartment of Chemistry, University College London, London, United Kingdom, Thomas Young Centre, University College London, London, United Kingdom, The Faraday Institution, Didcot, United Kingdom, School of Chemistry, University of Birmingham, Birmingham, United Kingdom0000-0001-9174-860110.21105/joss.05974https://doi.org/10.5281/zenodo.10510884Pythonhttps://joss.theoj.org/papers/10.21105/joss.05974.pdfmaterials science, first-principles, density functional theorytag: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/43632023-10-15T06:24:40Z2023-10-16T10:44:49ZNOMAD: A distributed web-based platform for managing materials science research dataacceptedv1.1.82023-03-24 09:37:47 UTC902023-10-15 06:24:40 UTC820235388MarkusScheidgenDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0000-0002-8038-2277LauriHimanenDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0000-0002-3130-8193AlvinNoeLadinesDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0000-0003-0077-2097DavidSikterDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0000-0002-2102-7160MohammadNakhaeeDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0000-0003-4146-0129ÁdámFeketeDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0000-0002-6263-897XTheodoreChangDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0000-0002-4911-0230AmirGolparvarDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0000-0002-2412-6615JoséA.MárquezDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0000-0002-8173-2566SandorBrockhauserDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0000-0002-9700-4803SebastianBrücknerLeibniz Institut für Kristallzüchtung, Berlin, Germany0000-0002-5969-847XLucaM.GhiringhelliDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0000-0001-5099-3029FelixDietrichSchool of Computation, Information and Technology, Technical University of Munich, Munich, Germany0000-0002-2906-1769DanielLehmbergSchool of Computation, Information and Technology, Technical University of Munich, Munich, Germany0000-0002-4012-5014TheaDenellDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0009-0000-7185-9363AndreaAlbinoDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0000-0001-9280-7431HampusNäsströmDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0000-0002-3264-1692SherjeelShabihDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0009-0008-6635-4465FlorianDobenerDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0000-0003-1987-6224MarkusKühbachDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0000-0002-7117-5196RubelMozumderDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0009-0007-5926-6646JosephF.RudzinskiDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0000-0003-3403-640XNathanDaelmanDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0000-0002-7647-1816JoséM.PizarroDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0000-0002-6751-8192MartinKubanDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0000-0002-1619-2460CuauhtemocSalazarDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0000-0002-9635-5062PavelOndračkaDepartment of Plasma Physics and Technology, Masaryk University, Brno, Czech Republic0000-0003-0729-629XHans-JoachimBungartzSchool of Computation, Information and Technology, Technical University of Munich, Munich, Germany0000-0002-0171-0712ClaudiaDraxlDepartment of Physics, Humboldt-Universität zu Berlin, Berlin, Germany0000-0003-3523-665710.21105/joss.05388https://doi.org/10.5281/zenodo.8366163https://joss.theoj.org/papers/10.21105/joss.05388.pdfPython, javascript, database, materials science, data management, electronic lab notebook, FAIRtag:joss.theoj.org,2005:Paper/40712023-10-08T07:45:43Z2023-10-09T09:21:20Zbrains-py, A framework to support research on energy-efficient unconventional hardware for machine learningaccepted1.0.22022-12-04 18:53:21 UTC902023-10-08 07:45:43 UTC820235573UnaiAlegre-IbarraMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, Netherlands0000-0001-5957-7945Hans-ChristianRuizEulerMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, NetherlandsHumaidA.MollahMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, NetherlandsBozhidarP.PetrovMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, NetherlandsSrikumarS.SastryMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, NetherlandsMarcusN.BoonMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, NetherlandsMichelP.de JongMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, NetherlandsMohamadrezaZolfagharinejadMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, NetherlandsFlorentinaM. j.UitzetterMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, NetherlandsBramvan de VenMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, NetherlandsAntónioJ. Sousade AlmeidaMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, NetherlandsSachinKingeMESA+ Institute for Nanotechnology & BRAINS Center for Brain-Inspired Nano Systems, University of Twente, NetherlandsWilfredG.van der WielAdvanced Tech., Materials Engineering Div., Toyota Motor Europe, Belgium10.21105/joss.05573https://doi.org/10.5281/zenodo.8410268Pythonhttps://joss.theoj.org/papers/10.21105/joss.05573.pdfDopant network processing units (DNPUs), Material Learning, Machine Learning Hardware design, Efficient Computing, Materials Sciencetag:joss.theoj.org,2005:Paper/39752023-10-01T20:29:44Z2023-10-02T00:01:35ZThe Generalized Green's function Cluster Expansion: A Python package for simulating polaronsacceptedv0.1.12022-10-21 21:41:08 UTC902023-10-01 20:29:44 UTC820235115MatthewR.CarboneComputational Science Initiative, Brookhaven National Laboratory, Upton, New York 11973, USA0000-0002-5181-9513StepanFomichevDepartment of Physics and Astronomy, University of British Columbia, Vancouver, British Columbia V6T 1Z1, Canada, Stewart Blusson Quantum Matter Institute, University of British Columbia, Vancouver, British Columbia, V6T 1Z4 Canada0000-0002-1622-9382AndrewJ.MillisDepartment of Physics, Columbia University, New York, New York 10027, USA, Center for Computational Quantum Physics, Flatiron Institute, New York, New York 10010, USA0000-0001-9413-6344MonaBerciuDepartment of Physics and Astronomy, University of British Columbia, Vancouver, British Columbia V6T 1Z1, Canada, Stewart Blusson Quantum Matter Institute, University of British Columbia, Vancouver, British Columbia, V6T 1Z4 Canada0000-0002-6736-1893DavidR.ReichmanDepartment of Chemistry, Columbia University, New York, New York 10027, USA0000-0002-5265-5637JohnSousDepartment of Physics, Stanford University, Stanford, California 93405, USA, Geballe Laboratory for Advanced Materials, Stanford University, Stanford, California 94305, USA0000-0002-9994-578910.21105/joss.05115https://doi.org/10.5281/zenodo.8352947Pythonhttps://joss.theoj.org/papers/10.21105/joss.05115.pdfcomputational quantum physics, condensed matter physics, materials sciencetag:joss.theoj.org,2005:Paper/43592023-08-09T12:45:20Z2023-08-10T00:01:41ZTauFactor 2: A GPU accelerated python tool for microstructural analysisacceptedv1.0.02023-03-23 13:44:09 UTC882023-08-09 12:45:20 UTC820235358SteveKenchImperial College London, United Kingdom0000-0002-7263-6724IsaacSquiresImperial College London, United Kingdom0000-0003-1919-061XSamuelCooperImperial College London, United Kingdom0000-0003-4055-690310.21105/joss.05358https://doi.org/10.5281/zenodo.8177306Jupyter Notebook, Pythonhttps://joss.theoj.org/papers/10.21105/joss.05358.pdfMaterial Science, Tortuosity, Modelling, Effective diffusivity, Bruggeman coefficient