SMTG-Bham/airss-for-cathodes

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SMTG-Bham/airss-for-cathodes

SMTG-Bham

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

sumo

Heavyweight plotting tools for ab initio calculations

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.

ShakeNBreak

Defect structure-searching employing chemically-guided bond distortions

surfaxe

Dealing with slabs for first principles calculations of surfaces

Jupyter Notebook

ThermoParser

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

easyunfold

Band structure unfolding made easy!

galore

Gaussian and Lorentzian smearing of simulated spectra

aiida-user-addons

Additonal code and plugins for working with AiiDA. VASP workflows for batteries and more.

High_throughput_search_ABN3

e2mc2

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

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

MAPSI

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

SCSOS

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

config-coord-plots

Jupyter Notebook

AgBi_double_perovskite

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