SMTG-Bham/SCSOS

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SMTG-Bham/SCSOS

SMTG-Bham

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

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

easyunfold

Band structure unfolding made easy!

ThermoParser

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

galore

Gaussian and Lorentzian smearing of simulated spectra

airss-for-cathodes

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

Jupyter Notebook

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

MAPSI

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

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

config-coord-plots

Jupyter Notebook

AgBi_double_perovskite

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