8000 SMTG-Bham repositories · GitHub

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Scanlon Materials Theory Group

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29 repositories

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.
dft vasp computational-chemistry defects ab-initio semiconductors doping pymatgen defect-formation-energy point-defects
Python
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MIT License
•33•182•3•0•Updated May 2, 2025May 2, 2025
ShakeNBreak
Public
Defect structure-searching employing chemically-guided bond distortions
science materials dft python3 vasp computational-chemistry ab-initio materials-informatics semiconductors symmetry-breaking
Python
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MIT License
•20•92•0•1•Updated Apr 26, 2025Apr 26, 2025
ThermoParser
Public
A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
python science materials chemistry physics computational-chemistry matplotlib plotting materials-science tp
Python
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GNU Affero General Public License v3.0
•16•52•1•0•Updated Apr 24, 2025Apr 24, 2025
easyunfold
Public
Band structure unfolding made easy!
dft vasp disorder computational-chemistry defects ab-initio unfolding electronic-structure symmetry-breaking computational-materials-science
Python
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MIT License
•11•53•4•1•Updated Apr 22, 2025Apr 22, 2025
sumo
Public
Heavyweight plotting tools for ab initio calculations
python computational-chemistry plotting materials-science
Python
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MIT License
•85•220•50•3•Updated Mar 14, 2025Mar 14, 2025
galore
Public
Gaussian and Lorentzian smearing of simulated spectra
Python
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GNU General Public License v3.0
•12•40•5•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.
vasp density-functional-theory materials-science castep
Python
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MIT License
•1•2•4•0•Updated Jan 23, 2024Jan 23, 2024
surfaxe
Public
Dealing with slabs for first principles calculations of surfaces
science materials python3 computational-chemistry surfaces vasp pymatgen
Jupyter Notebook
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MIT License
•14•63•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
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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 Double Perovskites'
Jupyter Notebook
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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
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Other
•10•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 Cs A453 2AgBiX6 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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