tag:joss.theoj.org,2005:/papers/tagged/crystal%20structureJournal of Open Source Software2024-01-29T16:38:15ZJournal of Open Source Softwarehttps://joss.theoj.orgtag:joss.theoj.org,2005:Paper/42112024-01-29T16:38:15Z2024-01-30T08:20:19ZChitin Builder: a VMD tool for the generation of structures of chitin molecular crystals for atomistic simulationsaccepted1.02023-02-15 16:12:05 UTC932024-01-29 16:38:15 UTC920245771DavidMalaspinaInstitut de Ciencia de Materials de Barcelona (ICMAB-CSIC),Campus UAB Bellaterra, Barcelona, Spain0000-0002-5420-9534JordiFaraudoInstitut de Ciencia de Materials de Barcelona (ICMAB-CSIC),Campus UAB Bellaterra, Barcelona, Spain0000-0002-6315-499310.21105/joss.05771https://doi.org/10.5281/zenodo.3274725Tcl, Rich Text Formathttps://joss.theoj.org/papers/10.21105/joss.05771.pdfVMD, chitin polymer structure, molecular dynamics, tcltag:joss.theoj.org,2005:Paper/36492022-08-03T05:35:20Z2022-08-04T00:00:36Zxtal2png: A Python package for representing crystal structure as PNG filesacceptedv0.4.02022-06-09 06:06:03 UTC762022-08-03 05:35:20 UTC720224528SterlingG.BairdMaterials Science & Engineering, University of Utah, USA0000-0002-4491-6876KevinM.JablonkaLaboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimique, École Polytechnique Fédérale de Lausanne, Switzerland0000-0003-4894-4660MichaelD.AlversonMaterials Science & Engineering, University of Utah, USA, Computer Science, University of Southern California, USA0000-0002-4857-7584HasanM.SayeedMaterials Science & Engineering, University of Utah, USA0000-0002-6583-7755MohammedFarisKhanMaterials Science & Engineering, University of Utah, USA0000-0001-7527-6368ColtonSeegmillerComputer Science, Utah Valley University, USA0000-0001-9511-2918BerendSmitLaboratory of Molecular Simulation (LSMO), Institut des Sciences et Ingénierie Chimique, École Polytechnique Fédérale de Lausanne, Switzerland0000-0003-4653-8562TaylorD.SparksMaterials Science & Engineering, University of Utah, USA0000-0001-8020-771110.21105/joss.04528https://doi.org/10.5281/zenodo.6941663Mathematica, Pythonhttps://joss.theoj.org/papers/10.21105/joss.04528.pdfmaterials informatics, crystal structure, computer vision, image-based predictionstag: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, mongodb