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    • Defect structure-searching employing chemically-guided bond distortions
      Python
      MIT License
      2412001Updated 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…
      Python
      MIT License
      4424954Updated Apr 18, 2026Apr 18, 2026
    • sumo

      Public
      Heavyweight plotting tools for ab initio calculations
      Python
      MIT License
      88246573Updated Apr 9, 2026Apr 9, 2026
    • Band structure unfolding made easy!
      Python
      MIT License
      156320Updated Mar 1, 2026Mar 1, 2026
    • A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
      Python
      GNU Affero General Public License v3.0
      165410Updated May 9, 2025May 9, 2025
    • galore

      Public
      Gaussian and Lorentzian smearing of simulated spectra
      Python
      GNU General Public License v3.0
      124462Updated Oct 8, 2024Oct 8, 2024
    • Additonal code and plugins for working with AiiDA. VASP workflows for batteries and more.
      Python
      MIT License
      1340Updated Jan 23, 2024Jan 23, 2024
    • surfaxe

      Public
      Dealing with slabs for first principles calculations of surfaces
      Jupyter Notebook
      MIT License
      146871Updated Sep 17, 2023Sep 17, 2023
    • 1200Updated Jul 17, 2023Jul 17, 2023
    • Jupyter Notebook
      0100Updated May 5, 2023May 5, 2023
    • Repository for code used in singlet fission screening study
      Jupyter Notebook
      MIT License
      1000Updated Oct 31, 2022Oct 31, 2022
    • Data for "Accelerating Cathode Material Discovery using ab initio Random Structure Searching"
      Jupyter Notebook
      1300Updated Nov 24, 2021Nov 24, 2021
    • Data for 'Understading Photocatalytic Activity of La5Ti2AgS5O7 and La5Ti2CuS5O7: Computational Insights'
      Jupyter Notebook
      0000Updated Jul 16, 2021Jul 16, 2021
    • Data represoitory for the Li-Fe-S-O paper
      Jupyter Notebook
      0000Updated Jun 30, 2021Jun 30, 2021
    • Data assocated with On the Crystal Structure of Colloidally Prepared Metastable Ag<sub>2</sub>Se Nanocrystals
      Jupyter Notebook
      0000Updated 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).
      0000Updated Jun 24, 2021Jun 24, 2021
    • 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
      1100Updated Oct 11, 2020Oct 11, 2020
    • SCSOS

      Public
      The relaxed DFT with HSE06 functional structures of the predicted [Cu2S2][A3M2O5] structures
      0100Updated Jun 13, 2020Jun 13, 2020
    • LaZnOPn

      Public
      DFT optimised crystal structures of LaZnOP and LaZnOAs
      0000Updated Mar 18, 2020Mar 18, 2020
    • kgrid

      Public
      Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations
      Python
      Other
      11100Updated Oct 25, 2019Oct 25, 2019
    • Repository of optimized defective Sb2Se3 supercells and subsequent energy data
      GNU General Public License v3.0
      0000Updated Apr 25, 2019Apr 25, 2019
    • Relaxed defect supercells of [Ta+N] and [Nb+N] codoped TiO2
      GNU General Public License v3.0
      0000Updated Mar 5, 2019Mar 5, 2019
    • VASP relaxed structures of Cs3Bi2X9 where X=Br, I
      GNU General Public License v3.0
      0000Updated Feb 4, 2019Feb 4, 2019
    • Efficiency chart and desired properties graphics for ns2 solar absorbers | DOI: 10.1039/C6CC06475B
      MIT License
      0000Updated 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
      0200Updated Aug 30, 2017Aug 30, 2017
    • DFT optimised crystal structures of Cs2AgBiX6 Double Perovskites | DOI: 10.1021/acsenergylett.6b00471
      GNU General Public License v2.0
      3100Updated Nov 7, 2016Nov 7, 2016
    • DFT optimised crystal structures of Cs2SnI6 and Cs2TeI6 | DOI: 10.1021/jacs.6b03207
      GNU General Public License v3.0
      1000Updated 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
      0000Updated 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
      0100Updated Nov 9, 2015Nov 9, 2015
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