Pinned Repositories
aiida-user-addons
Additonal code and plugins for working with AiiDA. VASP workflows for batteries and more.
airss-for-cathodes
Data for "Accelerating Cathode Material Discovery using ab initio Random Structure Searching"
doped
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.
easyunfold
Band structure unfolding made easy!
galore
Gaussian and Lorentzian smearing of simulated spectra
High_throughput_search_ABN3
ShakeNBreak
Defect structure-searching employing chemically-guided bond distortions
sumo
Heavyweight plotting tools for ab initio calculations
surfaxe
Dealing with slabs for first principles calculations of surfaces
ThermoParser
A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
Scanlon Materials Theory Group's Repositories
SMTG-Bham/sumo
Heavyweight plotting tools for ab initio calculations
SMTG-Bham/doped
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.
SMTG-Bham/ShakeNBreak
Defect structure-searching employing chemically-guided bond distortions
SMTG-Bham/surfaxe
Dealing with slabs for first principles calculations of surfaces
SMTG-Bham/ThermoParser
A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
SMTG-Bham/easyunfold
Band structure unfolding made easy!
SMTG-Bham/galore
Gaussian and Lorentzian smearing of simulated spectra
SMTG-Bham/airss-for-cathodes
Data for "Accelerating Cathode Material Discovery using ab initio Random Structure Searching"
SMTG-Bham/aiida-user-addons
Additonal code and plugins for working with AiiDA. VASP workflows for batteries and more.
SMTG-Bham/e2mc2
Python API to streamline work with the Monte Carlo features of ATAT
SMTG-Bham/High_throughput_search_ABN3
SMTG-Bham/AgBi_double_perovskite
DFT optimised crystal structures of Cs2AgBiX6 Double Perovskites | DOI: 10.1021/acsenergylett.6b00471
SMTG-Bham/Bi_Sb_double_perovskites
Repository containing the VASP optimised structure files for Cs2AgSbBr6 and Cs2AgBiBr6 from 'Electronic Band Alignment of Antimony and Bismuth Silver Halide Double Perovskites'
SMTG-Bham/config-coord-plots
SMTG-Bham/kgrid
Calculate the required k-point density from the input geometry for periodic quantum chemistry calculations
SMTG-Bham/MAPSI
DFT optimised crystal structures of MAPSI | DOI:10.1021/acs.jpclett.5b02177
SMTG-Bham/SCSOS
The relaxed DFT with HSE06 functional structures of the predicted [Cu2S2][A3M2O5] structures
SMTG-Bham/cesium-bismuth-halides
VASP relaxed structures of Cs3Bi2X9 where X=Br, I
SMTG-Bham/La5Ti2AgS5O7-La5Ti2CuS5O7
Data for 'Understading Photocatalytic Activity of La5Ti2AgS5O7 and La5Ti2CuS5O7: Computational Insights'
SMTG-Bham/LaZnOPn
DFT optimised crystal structures of LaZnOP and LaZnOAs
SMTG-Bham/Sb2Se3_intrinsic_defects
Repository of optimized defective Sb2Se3 supercells and subsequent energy data
SMTG-Bham/YZnOPn
DFT optimised crystal structures of LaZnOP, LaZnOAs, YZnOP and YZnOAs calculated using the Vienna Ab initio Package (VASP).
SMTG-Bham/ag2se-anti-pbcl2-paper
Data assocated with On the Crystal Structure of Colloidally Prepared Metastable Ag<sub>2</sub>Se Nanocrystals
SMTG-Bham/BiChI
DFT optimised crystal structures of BiSI and BiSeI | DOI: 10.1039/C5TA09612J
SMTG-Bham/codoped-TiO2
Relaxed defect supercells of [Ta+N] and [Nb+N] codoped TiO2
SMTG-Bham/Li-Fe-S-O-oxysulphides
Data represoitory for the Li-Fe-S-O paper
SMTG-Bham/ns2-solar-absorbers
Efficiency chart and desired properties graphics for ns2 solar absorbers | DOI: 10.1039/C6CC06475B
SMTG-Bham/singlet-fission-screening
Repository for code used in singlet fission screening study
SMTG-Bham/vacancy-double-perovskites
DFT optimised crystal structures of Cs2SnI6 and Cs2TeI6 | DOI: 10.1021/jacs.6b03207