tag:joss.theoj.org,2005:/papers/reviewed_by/@mkhortonJournal of Open Source Software2022-12-01T10:12:36ZJournal of Open Source Softwarehttps://joss.theoj.orgtag:joss.theoj.org,2005:Paper/38272022-12-01T10:12:36Z2022-12-02T00:01:03ZShakeNBreak: Navigating the defect configurational landscapeacceptedv1.0.02022-08-22 16:04:43 UTC802022-12-01 10:12:36 UTC720224817IreaMosquera-LoisThomas Young Centre and Department of Chemistry, University College London, United Kingdom0000-0001-7651-0814SeánR.KavanaghThomas Young Centre and Department of Chemistry, University College London, United Kingdom, Thomas Young Centre and Department of Materials, Imperial College London, United Kingdom0000-0003-4577-9647AronWalshThomas Young Centre and Department of Materials, Imperial College London, United Kingdom0000-0001-5460-7033DavidO.ScanlonThomas Young Centre and Department of Chemistry, University College London, United Kingdom0000-0001-9174-860110.21105/joss.04817https://doi.org/10.5281/zenodo.7377173Python, Roffhttps://joss.theoj.org/papers/10.21105/joss.04817.pdfpoint defects, structure searching, symmetry breaking, distortions, semiconductors, ab initiotag:joss.theoj.org,2005:Paper/19142020-10-27T07:27:54Z2021-02-15T11:30:13Zmatador: a Python library for analysing, curating and performing high-throughput density-functional theory calculationsacceptedv0.9.62020-07-27 22:22:53 UTC542020-10-27 07:27:54 UTC520202563MatthewL.EvansTheory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge, J. J. Thomson Avenue, Cambridge, CB3 0HE, U.K.0000-0002-1182-9098AndrewJ.MorrisSchool of Metallurgy and Materials, University of Birmingham, Edgbaston, Birmingham, B15 2TT, U.K.0000-0001-7453-569810.21105/joss.02563https://doi.org/10.5281/zenodo.4095078Pythonhttps://joss.theoj.org/papers/10.21105/joss.02563.pdfdensity-functional theory, ab initio, crystal structure prediction, materials discovery, databases, castep, quantum espresso, mongodbtag:joss.theoj.org,2005:Paper/15122020-07-01T16:46:41Z2021-02-15T11:31:00ZChemiscope: interactive structure-property explorer for materials and moleculesacceptedv0.1.02020-02-12 15:57:27 UTC512020-07-01 16:46:41 UTC520202117GuillaumeFrauxLaboratory of Computational Science and Modeling, IMX, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland0000-0003-4824-6512RoseK.CersonskyLaboratory of Computational Science and Modeling, IMX, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland0000-0003-4515-3441MicheleCeriottiLaboratory of Computational Science and Modeling, IMX, École Polytechnique Fédérale de Lausanne, 1015 Lausanne, Switzerland0000-0003-2571-283210.21105/joss.02117https://doi.org/10.5281/zenodo.3909400JavaScript, TypeScripthttps://joss.theoj.org/papers/10.21105/joss.02117.pdfchemistry, material science, machine learningtag:joss.theoj.org,2005:Paper/13772020-01-16T17:42:31Z2021-02-15T11:31:20ZMatD^3^: A Database and Online Presentation Package for Research Data Supporting Materials Discovery, Design, and Disseminationaccepted1.0.02019-11-25 16:17:52 UTC452020-01-16 17:42:31 UTC520201945RaulLaasnerDepartment of Mechanical Engineering and Materials Science, Duke University0000-0002-9714-1189XiaochenDuDepartment of Chemistry, Duke University, Department of Computer Science, Duke UniversityAdityaTanikantiPritzker School of Molecular Engineering, University of ChicagoConnorClaytonCarnegie Mellon UniversityMarcoGovoniPritzker School of Molecular Engineering, University of Chicago, Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory0000-0001-6303-2403GiuliaGalliPritzker School of Molecular Engineering, University of Chicago, Materials Science Division and Center for Molecular Engineering, Argonne National Laboratory, Department of Chemistry, University of ChicagoMattiRopoDepartment of Physics, University of TurkuVolkerBlumDepartment of Mechanical Engineering and Materials Science, Duke University, Department of Chemistry, Duke University10.21105/joss.01945https://doi.org/10.5281/zenodo.3609195Python, JavaScripthttps://joss.theoj.org/papers/10.21105/joss.01945.pdfDjango, materials, perovskite, databasetag:joss.theoj.org,2005:Paper/8432019-07-08T11:22:29Z2021-02-15T11:32:34ZBasicsums: A Python package for computing structural sums and the effective conductivity of random compositesacceptedv1.0.02019-01-31 13:30:13 UTC392019-07-08 11:22:29 UTC420191327WojciechNawalaniecFaculty of Mathematics, Physics and Technical Science, Pedagogical University of Cracow, Poland, Materialica+ Research Group (www.materialica.plus)0000-0002-5475-917310.21105/joss.01327https://doi.org/10.5281/zenodo.3253714Pythonhttps://joss.theoj.org/papers/10.21105/joss.01327.pdfbasic sums, structural sums, computational materials science, pattern recognition, data sciencetag:joss.theoj.org,2005:Paper/8392019-06-24T17:12:51Z2021-02-15T11:32:35Zcrystal-torture: A crystal tortuosity moduleacceptedv1.0.32019-01-29 11:07:51 UTC382019-06-24 17:12:51 UTC420191306ConnO'RourkeDepartment of Chemistry, University of Bath, Bath, BA2 7AX, United Kingdom, The Faraday Institution, Quad One, Harwell Science and Innovation Campus, Didcot, United Kingdom0000-0002-0703-8234BenjaminJ.MorganDepartment of Chemistry, University of Bath, Bath, BA2 7AX, United Kingdom, The Faraday Institution, Quad One, Harwell Science and Innovation Campus, Didcot, United Kingdom0000-0002-3056-823310.21105/joss.01306https://doi.org/10.5281/zenodo.3254426Python, Fortran, Jupyter Notebookhttps://joss.theoj.org/papers/10.21105/joss.01306.pdfOpenMP, chemistry, diffusion, tortuositytag: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/5262018-08-07T15:30:53Z2021-02-15T11:33:17Zeffmass: An effective mass packageacceptedv1.0.b12018-06-25 21:19:12 UTC282018-08-07 15:30:53 UTC32018797LucyD.WhalleyDepartment of Materials, Imperial College London, London, United Kingdom0000-0002-2992-987110.21105/joss.00797https://doi.org/10.5281/zenodo.1338919Python, Jupyter Notebookhttps://joss.theoj.org/papers/10.21105/joss.00797.pdfmaterials science, DFT