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@SMTG-Bham Scanlon Materials Theory Group

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    29 repositories

    • ShakeNBreak

      Public
      Defect structure-searching employing chemically-guided bond distortions
      sciencematerialsdft
      sciencematerialsdftpython3vaspcomputational-chemistryab-initiomaterials-informaticssemiconductorssymmetry-breaking
      Python
      •
      MIT License
      •24•120•0•1•Updated Apr 22, 2026Apr 22, 2026

    • doped

      Public
      doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow i…
      dftvaspcomputational-chemistry
      dftvaspcomputational-chemistrydefectsab-initiosemiconductorsdopingpymatgendefect-formation-energypoint-defects
      Python
      •
      MIT License
      •44•249•5•4•Updated Apr 18, 2026Apr 18, 2026

    • sumo

      Public
      Heavyweight plotting tools for ab initio calculations
      pythoncomputational-chemistryplotting
      pythoncomputational-chemistryplottingmaterials-science
      Python
      •
      MIT License
      •88•246•57•3•Updated Apr 9, 2026Apr 9, 2026

    • easyunfold

      Public
      Band structure unfolding made easy!
      dftvaspdisorder
      dftvaspdisordercomputational-chemistrydefectsab-initiounfoldingelectronic-structuresymmetry-breakingcomputational-materials-science
      Python
      •
      MIT License
      •15•63•2•0•Updated Mar 1, 2026Mar 1, 2026

    • ThermoParser

      Public
      A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
      pythonsciencematerials
      pythonsciencematerialschemistryphysicscomputational-chemistrymatplotlibplottingmaterials-sciencetp
      Python
      •
      GNU Affero General Public License v3.0
      •16•54•1•0•Updated May 9, 2025May 9, 2025

    • galore

      Public
      Gaussian and Lorentzian smearing of simulated spectra
      Python
      •
      GNU General Public License v3.0
      •12•44•6•2•Updated Oct 8, 2024Oct 8, 2024

    • aiida-user-addons

      Public
      Additonal code and plugins for working with AiiDA. VASP workflows for batteries and more.
      vaspdensity-functional-theorymaterials-science
      vaspdensity-functional-theorymaterials-sciencecastep
      Python
      •
      MIT License
      •1•3•4•0•Updated Jan 23, 2024Jan 23, 2024

    • surfaxe

      Public
      Dealing with slabs for first principles calculations of surfaces
      sciencematerialspython3
      sciencematerialspython3vaspcomputational-chemistrysurfacespymatgen
      Jupyter Notebook
      •
      MIT License
      •14•68•7•1•Updated Sep 17, 2023Sep 17, 2023

    • High_throughput_search_ABN3

      Public
      1•2•0•0•Updated Jul 17, 2023Jul 17, 2023

    • config-coord-plots

      Public
      Jupyter Notebook
      •0•1•0•0•Updated May 5, 2023May 5, 2023

    • singlet-fission-screening

      Public
      Repository for code used in singlet fission screening study
      Jupyter Notebook
      •
      MIT License
      •1•0•0•0•Updated Oct 31, 2022Oct 31, 2022

    • airss-for-cathodes

      Public
      Data for "Accelerating Cathode Material Discovery using ab initio Random Structure Searching"
      Jupyter Notebook
      •1•3•0•0•Updated Nov 24, 2021Nov 24, 2021

    • La5Ti2AgS5O7-La5Ti2CuS5O7

      Public
      Data for 'Understading Photocatalytic Activity of La5Ti2AgS5O7 and La5Ti2CuS5O7: Computational Insights'
      Jupyter Notebook
      •0•0•0•0•Updated Jul 16, 2021Jul 16, 2021

    • Li-Fe-S-O-oxysulphides

      Public
      Data represoitory for the Li-Fe-S-O paper
      Jupyter Notebook
      •0•0•0•0•Updated Jun 30, 2021Jun 30, 2021

    • ag2se-anti-pbcl2-paper

      Public
      Data assocated with On the Crystal Structure of Colloidally Prepared Metastable Ag<sub>2</sub>Se Nanocrystals
      Jupyter Notebook
      •0•0•0•0•Updated Jun 30, 2021Jun 30, 2021

    • YZnOPn

      Public
      DFT optimised crystal structures of LaZnOP, LaZnOAs, YZnOP and YZnOAs calculated using the Vienna Ab initio Package (VASP).
      0•0•0•0•Updated Jun 24, 2021Jun 24, 2021

    • Bi_Sb_double_perovskites

      Public
      Repository containing the VASP optimised structure files for Cs2AgSbBr6 and Cs2AgBiBr6 from 'Electronic Band Alignment of Antimony and Bismuth Silver Halide Dou…
      Jupyter Notebook
      •
      MIT License
      •1•1•0•0•Updated Oct 11, 2020Oct 11, 2020

    • SCSOS

      Public
      The relaxed DFT with HSE06 functional structures of the predicted [Cu2S2][A3M2O5] structures
      0•1•0•0•Updated Jun 13, 2020Jun 13, 2020

    • LaZnOPn

      Public
      DFT optimised crystal structures of LaZnOP and LaZnOAs
      0•0•0•0•Updated Mar 18, 2020Mar 18, 2020

    • kgrid

      Public
      Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations
      Python
      •
      Other
      •11•1•0•0•Updated Oct 25, 2019Oct 25, 2019

    • Sb2Se3_intrinsic_defects

      Public
      Repository of optimized defective Sb2Se3 supercells and subsequent energy data
      GNU General Public License v3.0
      •0•0•0•0•Updated Apr 25, 2019Apr 25, 2019

    • codoped-TiO2

      Public
      Relaxed defect supercells of [Ta+N] and [Nb+N] codoped TiO2
      GNU General Public License v3.0
      •0•0•0•0•Updated Mar 5, 2019Mar 5, 2019

    • cesium-bismuth-halides

      Public
      VASP relaxed structures of Cs3Bi2X9 where X=Br, I
      GNU General Public License v3.0
      •0•0•0•0•Updated Feb 4, 2019Feb 4, 2019

    • ns2-solar-absorbers

      Public
      Efficiency chart and desired properties graphics for ns2 solar absorbers | DOI: 10.1039/C6CC06475B
      MIT License
      •0•0•0•0•Updated Aug 22, 2018Aug 22, 2018

    • e2mc2

      Public
      Python API to streamline work with the Monte Carlo features of ATAT
      GNU General Public License v3.0
      •0•2•0•0•Updated Aug 30, 2017Aug 30, 2017

    • AgBi_double_perovskite

      Public
      DFT optimised crystal structures of Cs2AgBiX6 Double Perovskites | DOI: 10.1021/acsenergylett.6b00471
      GNU General Public License v2.0
      •3•1•0•0•Updated Nov 7, 2016Nov 7, 2016

    • vacancy-double-perovskites

      Public
      DFT optimised crystal structures of Cs2SnI6 and Cs2TeI6 | DOI: 10.1021/jacs.6b03207
      GNU General Public License v3.0
      •1•0•0•0•Updated Jul 5, 2016Jul 5, 2016

    • BiChI

      Public
      DFT optimised crystal structures of BiSI and BiSeI | DOI: 10.1039/C5TA09612J
      GNU General Public License v3.0
      •0•0•0•0•Updated Jan 28, 2016Jan 28, 2016

    • MAPSI

      Public
      DFT optimised crystal structures of MAPSI | DOI:10.1021/acs.jpclett.5b02177
      GNU General Public License v2.0
      •0•1•0•0•Updated Nov 9, 2015Nov 9, 2015
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