Repositories list

• doped

  Public
  doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defect simulation workflow in an efficient, reproducible, user-friendly yet powerful and fully-customisable manner.

  dftvaspcomputational-chemistry+ 14defectsab-initiosemiconductorsdopingpymatgendefect-formation-energypoint-defects+ 7

  Python

  •

  MIT License

  •33•154•1•1•Updated Jan 8, 2025Jan 8, 2025

• ShakeNBreak

  Public
  Defect structure-searching employing chemically-guided bond distortions

  sciencematerialsdft+ 12python3vaspcomputational-chemistryab-initiomaterials-informaticssemiconductorssymmetry-breaking+ 5

  Python

  •

  MIT License

  •19•87•0•0•Updated Jan 4, 2025Jan 4, 2025

• easyunfold

  Public
  Band structure unfolding made easy!

  dftvaspdisorder+ 8computational-chemistrydefectsab-initiounfoldingelectronic-structuresymmetry-breakingcomputational-materials-science+ 1

  Python

  •

  MIT License

  •12•45•2•0•Updated Jan 2, 2025Jan 2, 2025

• ThermoParser

  Public
  A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.

  pythonsciencematerials+ 9chemistryphysicscomputational-chemistrymatplotlibplottingmaterials-sciencetp+ 2

  Python

  •

  GNU Affero General Public License v3.0

  •16•49•0•1•Updated Dec 20, 2024Dec 20, 2024

• sumo

  Public
  Heavyweight plotting tools for ab initio calculations

  pythoncomputational-chemistryplotting+ 1materials-science

  Python

  •

  MIT License

  •83•209•49•3•Updated Dec 13, 2024Dec 13, 2024

• galore

  Public
  Gaussian and Lorentzian smearing of simulated spectra

  Python

  •

  GNU General Public License v3.0

  •12•38•4•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+ 1castep

  Python

  •

  MIT License

  •1•2•4•0•Updated Jan 23, 2024Jan 23, 2024

• surfaxe

  Public
  Dealing with slabs for first principles calculations of surfaces

  sciencematerialspython3+ 4computational-chemistrysurfacesvasppymatgen

  Jupyter Notebook

  •

  MIT License

  •15•59•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 Ag₂Se 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 Double Perovskites'

  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

  •12•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