tag:joss.theoj.org,2005:/papers/tagged/materials%20science?page=2Journal of Open Source Software2023-07-29T09:43:49ZJournal of Open Source Softwarehttps://joss.theoj.orgtag:joss.theoj.org,2005:Paper/39682023-07-29T09:43:49Z2023-07-30T15:43:15ZLightshow: a Python package for generating computational x-ray absorption spectroscopy input filesacceptedv0.0.142022-10-18 01:07:43 UTC872023-07-29 09:43:49 UTC820235182MatthewR.CarboneComputational Science Initiative, Brookhaven National Laboratory, Upton, New York 11973, United States0000-0002-5181-9513FanchenMengCenter for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York 11973, United States0000-0001-9869-9005ChristianVorwerkPritzker School of Molecular Engineering, University of Chicago, Chicago, IL 60637, United States0000-0002-2516-9553BenediktMaurerPhysics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, D-12489 Berlin, Germany0000-0001-9152-7390FabianPeschelPhysics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, D-12489 Berlin, Germany0000-0003-0619-6713XiaohuiQuCenter for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York 11973, United States0000-0001-5651-8405EliStavitskiNational Synchrotron Light Source II, Brookhaven National Laboratory, Upton, New York 11973, United States0000-0002-3337-2930ClaudiaDraxlPhysics Department and IRIS Adlershof, Humboldt-Universität zu Berlin, D-12489 Berlin, Germany0000-0003-3523-6657JohnVinsonMaterial Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, United States0000-0002-7619-7060DeyuLuCenter for Functional Nanomaterials, Brookhaven National Laboratory, Upton, New York 11973, United States0000-0003-4351-608510.21105/joss.05182https://doi.org/10.5281/zenodo.8118592Python, Jupyter Notebookhttps://joss.theoj.org/papers/10.21105/joss.05182.pdfcomputational spectroscopy, condensed matter physics, materials sciencetag:joss.theoj.org,2005:Paper/41072023-05-23T13:19:07Z2023-05-24T00:01:06Zspgrep: On-the-fly generator of space-group irreducible representationsacceptedv0.3.22022-12-28 05:10:18 UTC852023-05-23 13:19:07 UTC820235269KoheiShinoharaDepartment of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto, Japan0000-0002-5907-2549AtsushiTogoResearch and Services Division of Materials Data and Integrated System, National Institute for Materials Science, Tsukuba, Ibaraki, Japan, Center for Elements Strategy Initiative for Structural Materials, Kyoto University, Sakyo, Kyoto, Japan0000-0001-8393-9766IsaoTanakaDepartment of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto, Japan, Center for Elements Strategy Initiative for Structural Materials, Kyoto University, Sakyo, Kyoto, Japan, Nanostructures Research Laboratory, Japan Fine Ceramics Center, Nagoya, Japan0000-0002-4616-118X10.21105/joss.05269https://doi.org/10.5281/zenodo.7946899Pythonhttps://joss.theoj.org/papers/10.21105/joss.05269.pdfcomputational materials science, crystallography, group theory, representation theory, irreducible representationtag:joss.theoj.org,2005:Paper/41762023-04-15T20:33:25Z2023-04-25T16:22:07ZDark-field X-ray microscopy visualizationaccepted2.0.02023-01-23 13:30:20 UTC842023-04-15 20:33:25 UTC820235177TrygveMagnusRæderDepartment of Physics, Technical University of Denmark, Denmark0000-0003-3524-362X10.21105/joss.05177https://doi.org/10.5281/zenodo.7792903Python, Procfile, Jupyter Notebookhttps://joss.theoj.org/papers/10.21105/joss.05177.pdfpython, material science, X-rays, Bragg diffraction, streamlittag:joss.theoj.org,2005:Paper/39502023-03-09T21:41:24Z2023-03-10T00:04:45ZOpenMSIStream: A Python package for facilitating integration of streaming data in diverse laboratory environmentsacceptedv1.0.02022-10-07 21:45:41 UTC832023-03-09 21:41:24 UTC820234896MargaretEminizerInstitute for Data Intensive Engineering and Science (IDIES), The Johns Hopkins University, USA0000-0003-4591-2225SamTabriskyDepartment of Biology, Dartmouth College, USA, Department of Computer Science, Dartmouth College, USA, Hopkins Extreme Materials Institute (HEMI), The Johns Hopkins University, USAAmirSharifzadehInstitute for Data Intensive Engineering and Science (IDIES), The Johns Hopkins University, USA0000-0002-4100-4898ChristopherDiMarcoHopkins Extreme Materials Institute (HEMI), The Johns Hopkins University, USA0000-0002-2267-938XJacobM.DiamondHopkins Extreme Materials Institute (HEMI), The Johns Hopkins University, USA, Department of Mechanical Engineering, The Johns Hopkins University, USA0000-0001-7905-4260K.t.RameshHopkins Extreme Materials Institute (HEMI), The Johns Hopkins University, USA0000-0003-2659-4698ToddC.HufnagelHopkins Extreme Materials Institute (HEMI), The Johns Hopkins University, USA, Department of Materials Science and Engineering, The Johns Hopkins University, USA, Department of Mechanical Engineering, The Johns Hopkins University, USA0000-0002-6373-9377TyrelM.McQueenHopkins Extreme Materials Institute (HEMI), The Johns Hopkins University, USA, Department of Materials Science and Engineering, The Johns Hopkins University, USA, Department of Chemistry, The Johns Hopkins University, USA, Institute for Quantum Matter (IQM), William H. Miller III Department of Physics and Astronomy, The Johns Hopkins University, USA0000-0002-8493-4630DavidElbertInstitute for Data Intensive Engineering and Science (IDIES), The Johns Hopkins University, USA, Hopkins Extreme Materials Institute (HEMI), The Johns Hopkins University, USA0000-0002-2292-180X10.21105/joss.04896https://doi.org/10.5281/zenodo.7713196Pythonhttps://joss.theoj.org/papers/10.21105/joss.04896.pdfdata streaming, science data, Apache Kafka, materials sciencetag:joss.theoj.org,2005:Paper/35202022-09-29T19:24:38Z2022-10-11T07:33:56Zsmol: A Python package for cluster expansions and beyondacceptedv0.0.12022-04-27 17:23:30 UTC772022-09-29 19:24:38 UTC720224504LuisBarroso-LuqueDepartment of Materials Science and Engineering, University of California Berkeley, Berkeley CA, 94720, USA, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley CA, 94720, USA0000-0002-6453-9545JuliaH.YangDepartment of Materials Science and Engineering, University of California Berkeley, Berkeley CA, 94720, USA, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley CA, 94720, USA0000-0002-5713-2288FengyuXieDepartment of Materials Science and Engineering, University of California Berkeley, Berkeley CA, 94720, USA, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley CA, 94720, USA0000-0002-1169-1690TinaChenDepartment of Materials Science and Engineering, University of California Berkeley, Berkeley CA, 94720, USA, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley CA, 94720, USA0000-0003-0254-8339RonaldL.KamDepartment of Materials Science and Engineering, University of California Berkeley, Berkeley CA, 94720, USA, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley CA, 94720, USAZinabJadidiDepartment of Materials Science and Engineering, University of California Berkeley, Berkeley CA, 94720, USA, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley CA, 94720, USAPeichenZhongDepartment of Materials Science and Engineering, University of California Berkeley, Berkeley CA, 94720, USA, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley CA, 94720, USA0000-0003-1921-1628GerbrandCederDepartment of Materials Science and Engineering, University of California Berkeley, Berkeley CA, 94720, USA, Materials Sciences Division, Lawrence Berkeley National Laboratory, Berkeley CA, 94720, USA0000-0001-9275-360510.21105/joss.04504https://doi.org/10.5281/zenodo.7115050Python, Cythonhttps://joss.theoj.org/papers/10.21105/joss.04504.pdfcomputational materials science, lattice models, cluster expansion method, Monte Carlotag: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/34602022-07-19T21:00:48Z2022-07-20T00:01:10ZSimmate: a framework for materials scienceacceptedv0.1.12022-04-08 15:38:26 UTC752022-07-19 21:00:48 UTC720224364JackD.SundbergDepartment of Chemistry, The University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States0000-0001-5739-8919SionaS.BenjaminDepartment of Chemistry, The University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States0000-0002-3822-9762LaurenM.McRaeDepartment of Chemistry, The University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States0000-0002-0360-9626ScottC.WarrenDepartment of Chemistry, The University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States, Department of Applied Physical Sciences, The University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States0000-0002-2883-020410.21105/joss.04364https://doi.org/10.5281/zenodo.6863068Pythonhttps://joss.theoj.org/papers/10.21105/joss.04364.pdfmaterials sciencetag:joss.theoj.org,2005:Paper/30142022-07-05T20:37:08Z2022-07-06T00:01:04ZUnlockNN: Uncertainty quantification for neural network models of chemical systemsacceptedv2.0.22021-09-03 16:12:59 UTC752022-07-05 20:37:08 UTC720223700AlexanderMoriartyDepartment of Materials, Imperial College London, London, UK0000-0001-7525-1419KazukiMoritaDepartment of Materials, Imperial College London, London, UK0000-0002-2558-6963KeithT.ButlerSciML, STFC Scientific Computing Division, Rutherford Appleton Laboratories, UK0000-0001-5432-5597AronWalshDepartment of Materials, Imperial College London, London, UK, Department of Materials Science and Engineering, Yonsei University, Seoul, Korea0000-0001-5460-703310.21105/joss.03700https://doi.org/10.5281/zenodo.6799685Python, PureBasichttps://joss.theoj.org/papers/10.21105/joss.03700.pdfgraph neural networks, uncertainty quantification, machine learning, material science, chemistrytag:joss.theoj.org,2005:Paper/32642022-06-25T13:58:33Z2022-06-26T00:01:19ZInterface to high-performance periodic coupled-cluster theory calculations with atom-centered, localized basis functionsacceptedv1.0.02021-12-24 03:42:31 UTC742022-06-25 13:58:33 UTC720224040EvgenyMoermanThe NOMAD Laboratory at the Fritz Haber Institute of the Max Plank Society, Berlin, GermanyFelixHummelInstitute for Theoretical Physics, TU Wien, Vienna, AustriaAndreasGrüneisInstitute for Theoretical Physics, TU Wien, Vienna, AustriaAndreasIrmlerInstitute for Theoretical Physics, TU Wien, Vienna, AustriaMatthiasSchefflerThe NOMAD Laboratory at the Fritz Haber Institute of the Max Plank Society, Berlin, Germany10.21105/joss.04040https://doi.org/10.5281/zenodo.6658117Fortranhttps://joss.theoj.org/papers/10.21105/joss.04040.pdfMaterials science, Quantum chemistry, High-performance, Periodic Coupled Clustertag:joss.theoj.org,2005:Paper/24312021-07-17T16:02:10Z2021-07-18T00:02:35Zcoxeter: A Python package for working with shapesaccepted0.5.02021-02-25 21:22:10 UTC632021-07-17 16:02:10 UTC620213098VyasRamasubramaniDepartment of Chemical Engineering, University of Michigan0000-0001-5181-9532BradleyD.DiceDepartment of Physics, University of Michigan0000-0002-9983-0770TobiasT.DwyerDepartment of Chemical Engineering, University of Michigan0000-0001-6443-7744SharonC.GlotzerDepartment of Chemical Engineering, University of Michigan, Department of Physics, University of Michigan, Biointerfaces Institute, University of Michigan0000-0002-7197-008510.21105/joss.03098https://doi.org/10.5281/zenodo.5106336Python, Jupyter Notebook, GLSLhttps://joss.theoj.org/papers/10.21105/joss.03098.pdfgeometry, physics, materials science