tag:joss.theoj.org,2005:/papers/tagged/materials%20chemistryJournal of Open Source Software2023-02-03T08:56:29ZJournal of Open Source Softwarehttps://joss.theoj.orgtag:joss.theoj.org,2005:Paper/39982023-02-03T08:56:29Z2023-02-04T00:00:40Zpy-sc-fermi: self-consistent Fermi energies and defect concentrations from electronic structure calculationsaccepted0.3.12022-11-10 17:16:22 UTC822023-02-03 08:56:29 UTC820234962AlexanderG.SquiresDepartment of Chemistry, University College London, London, United Kingdom, The Faraday Institution, Didcot, United Kingdom0000-0001-6967-3690DavidO.ScanlonDepartment of Chemistry, University College London, London, United Kingdom, Thomas Young Centre, University College London, London, United Kingdom, The Faraday Institution, Didcot, United Kingdom0000-0001-9174-8601BenjaminJ.MorganDepartment of Chemistry, University of Bath, Bath, United Kingdom, The Faraday Institution, Didcot, United Kingdom0000-0002-3056-823310.21105/joss.04962https://doi.org/10.5281/zenodo.7567782Pythonhttps://joss.theoj.org/papers/10.21105/joss.04962.pdfmaterials modelling, materials physics, materials chemistry, thermodynamicstag: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/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/24402021-03-17T01:15:55Z2021-03-18T00:01:35ZIFermi: A python library for Fermi surface generation and analysisacceptedv.0.2.12021-03-04 18:16:54 UTC592021-03-17 01:15:55 UTC620213089AlexM.GanoseEnergy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA0000-0002-4486-3321AmySearleMaterials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA, Clarendon Laboratory, Department of Physics, University of Oxford, OX1 3PU, UKAnubhavJainEnergy Technologies Area, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA0000-0001-5893-9967SinéadM.GriffinMaterials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA, Molecular Foundry, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA0000-0002-9943-486610.21105/joss.03089https://doi.org/10.5281/zenodo.4609270Pythonhttps://joss.theoj.org/papers/10.21105/joss.03089.pdfelectronic structure, fermi surface, spin texture, materials science, chemistry, physicstag: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/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/13002019-12-03T20:56:07Z2021-02-15T11:31:28ZlibRL: A Python library for the characterization of microwave absorptionacceptedv1.0.02019-10-24 00:46:13 UTC442019-12-03 20:56:07 UTC420191868MichaelGreenDepartment of Chemistry, University of Missouri−Kansas City, MO 64110, U.S.A.0000-0002-2525-1274XiaoboChenDepartment of Chemistry, University of Missouri−Kansas City, MO 64110, U.S.A.10.21105/joss.01868https://doi.org/10.5281/zenodo.3555457Pythonhttps://joss.theoj.org/papers/10.21105/joss.01868.pdfMaterials Chemistry, Microwave Absorption, Permittivity, Permeabilitytag: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, materials