Scanlon Materials Theory Group (@SMTG-Bham)
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SMTG-Bham

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Top repositories

1

sumo

Heavyweight plotting tools for ab initio calculations
Python
192
star
2

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.
Python
130
star
3

ShakeNBreak

Defect structure-searching employing chemically-guided bond distortions
Python
80
star
4

surfaxe

Dealing with slabs for first principles calculations of surfaces
Jupyter Notebook
54
star
5

ThermoParser

A tool for streamlining data analysis and visualisation for thermoelectrics and charge carrier transport in computational materials science.
Python
44
star
6

easyunfold

Band structure unfolding made easy!
Python
42
star
7

galore

Gaussian and Lorentzian smearing of simulated spectra
Python
34
star
8

airss-for-cathodes

Data for "Accelerating Cathode Material Discovery using ab initio Random Structure Searching"
Jupyter Notebook
3
star
9

aiida-user-addons

Additonal code and plugins for working with AiiDA. VASP workflows for batteries and more.
Python
2
star
10

High_throughput_search_ABN3

2
star
11

e2mc2

Python API to streamline work with the Monte Carlo features of ATAT
2
star
12

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'
Jupyter Notebook
1
star
13

MAPSI

DFT optimised crystal structures of MAPSI | DOI:10.1021/acs.jpclett.5b02177
1
star
14

SCSOS

The relaxed DFT with HSE06 functional structures of the predicted [Cu2S2][A3M2O5] structures
1
star
15

config-coord-plots

Jupyter Notebook
1
star
16

AgBi_double_perovskite

DFT optimised crystal structures of Cs2AgBiX6 Double Perovskites | DOI: 10.1021/acsenergylett.6b00471
1
star