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 i…

  dftvaspcomputational-chemistry+ 14

  dftvaspcomputational-chemistrydefectsab-initiosemiconductorsdopingpymatgendefect-formation-energypoint-defects+ 7

  Python

  •

  MIT License

  •4949 forks•268268 stars•44 issues•55 pull requests•Updated Jul 23, 2026Jul 23, 2026

• ShakeNBreak

  Public
  Defect structure-searching employing chemically-guided bond distortions

  sciencematerialsdft+ 12

  sciencematerialsdftpython3vaspcomputational-chemistryab-initiomaterials-informaticssemiconductorssymmetry-breaking+ 5

  Python

  •

  MIT License

  •2626 forks•126126 stars•00 issues•11 pull request•Updated Jul 17, 2026Jul 17, 2026

• solphin

  Public
  Python package to automate and assist calculating Figures of Merit for Photovoltaic materials.

  Jupyter Notebook

  •

  MIT License

  •00 forks•44 stars•00 issues•00 pull requests•Updated Jul 8, 2026Jul 8, 2026

• easyunfold

  Public
  Band structure unfolding made easy!

  dftvaspdisorder+ 8

  dftvaspdisordercomputational-chemistrydefectsab-initiounfoldingelectronic-structuresymmetry-breakingcomputational-materials-science+ 1

  Python

  •

  MIT License

  •1515 forks•6767 stars•22 issues•00 pull requests•Updated Jul 6, 2026Jul 6, 2026

• AmorphGen

  Public
  A Python package for amorphous structure generation by melt-quench simulation and random placement.

  pythonmachine-learningmaterials+ 11

  pythonmachine-learningmaterialsmolecular-dynamicscomputational-chemistrymaterials-sciencemacesemiconductoraseamorphous+ 4

  Jupyter Notebook

  •

  MIT License

  •00 forks•22 stars•00 issues•00 pull requests•Updated Jun 26, 2026Jun 26, 2026

• atomate2

  Public
  atomate2 is a library of computational materials science workflows

  Python

  •

  Other

  •155155 forks•00 stars•00 issues•00 pull requests•Updated May 29, 2026May 29, 2026

• sumo

  Public
  Heavyweight plotting tools for ab initio calculations

  pythoncomputational-chemistryplotting+ 1

  pythoncomputational-chemistryplottingmaterials-science

  Python

  •

  MIT License

  •8888 forks•254254 stars•5858 issues•33 pull requests•Updated Apr 9, 2026Apr 9, 2026

• ThermoParser

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

  pythonsciencematerials+ 9

  pythonsciencematerialschemistryphysicscomputational-chemistrymatplotlibplottingmaterials-sciencetp+ 2

  Python

  •

  GNU Affero General Public License v3.0

  •1717 forks•5555 stars•11 issue•00 pull requests•Updated May 9, 2025May 9, 2025

• galore

  Public
  Gaussian and Lorentzian smearing of simulated spectra

  Python

  •

  GNU General Public License v3.0

  •1212 forks•4444 stars•66 issues•22 pull requests•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+ 1

  vaspdensity-functional-theorymaterials-sciencecastep

  Python

  •

  MIT License

  •11 fork•33 stars•44 issues•00 pull requests•Updated Jan 23, 2024Jan 23, 2024

• surfaxe

  Public
  Dealing with slabs for first principles calculations of surfaces

  sciencematerialspython3+ 4

  sciencematerialspython3vaspcomputational-chemistrysurfacespymatgen

  Jupyter Notebook

  •

  MIT License

  •1414 forks•7070 stars•77 issues•11 pull request•Updated Sep 17, 2023Sep 17, 2023

• High_throughput_search_ABN3

  Public
  11 fork•22 stars•00 issues•00 pull requests•Updated Jul 17, 2023Jul 17, 2023

• config-coord-plots

  Public
  Jupyter Notebook

  •00 forks•11 star•00 issues•00 pull requests•Updated May 5, 2023May 5, 2023

• singlet-fission-screening

  Public
  Repository for code used in singlet fission screening study

  Jupyter Notebook

  •

  MIT License

  •11 fork•00 stars•00 issues•00 pull requests•Updated Oct 31, 2022Oct 31, 2022

• airss-for-cathodes

  Public
  Data for "Accelerating Cathode Material Discovery using ab initio Random Structure Searching"

  Jupyter Notebook

  •11 fork•33 stars•00 issues•00 pull requests•Updated Nov 24, 2021Nov 24, 2021

• La5Ti2AgS5O7-La5Ti2CuS5O7

  Public
  Data for 'Understading Photocatalytic Activity of La5Ti2AgS5O7 and La5Ti2CuS5O7: Computational Insights'

  Jupyter Notebook

  •00 forks•00 stars•00 issues•00 pull requests•Updated Jul 16, 2021Jul 16, 2021

• Li-Fe-S-O-oxysulphides

  Public
  Data represoitory for the Li-Fe-S-O paper

  Jupyter Notebook

  •00 forks•00 stars•00 issues•00 pull requests•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

  •00 forks•00 stars•00 issues•00 pull requests•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).

  00 forks•00 stars•00 issues•00 pull requests•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

  •11 fork•11 star•00 issues•00 pull requests•Updated Oct 11, 2020Oct 11, 2020

• SCSOS

  Public
  The relaxed DFT with HSE06 functional structures of the predicted [Cu2S2][A3M2O5] structures

  00 forks•11 star•00 issues•00 pull requests•Updated Jun 13, 2020Jun 13, 2020

• LaZnOPn

  Public
  DFT optimised crystal structures of LaZnOP and LaZnOAs

  00 forks•00 stars•00 issues•00 pull requests•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

  •1111 forks•11 star•00 issues•00 pull requests•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

  •00 forks•00 stars•00 issues•00 pull requests•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

  •00 forks•00 stars•00 issues•00 pull requests•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

  •00 forks•00 stars•00 issues•00 pull requests•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

  •00 forks•00 stars•00 issues•00 pull requests•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

  •11 fork•22 stars•00 issues•00 pull requests•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

  •33 forks•11 star•00 issues•00 pull requests•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

  •11 fork•00 stars•00 issues•00 pull requests•Updated Jul 5, 2016Jul 5, 2016