Scanlon Materials Theory Group

ShakeNBreak Public
Defect structure-searching method employing chemically-guided bond distortions to locate ground-state and metastable structures of point defects in solid materials.

Jupyter Notebook 8 MIT 2 4 0 Updated Jul 20, 2022
sumo Public
Heavyweight plotting tools for ab initio calculations

Python 119 MIT 52 25 (1 issue needs help) 2 Updated Jul 18, 2022
galore Public
Gaussian and Lorentzian smearing of simulated spectra

Python 22 GPL-3.0 8 6 4 Updated Jul 14, 2022
easyunfold Public
Unfolding band structures made easy

Python 8 MIT 3 1 1 Updated Jul 8, 2022
doped Public
Collection of Python modules & functions to perform and process solid-state defect calculations

Jupyter Notebook 17 MIT 6 2 (1 issue needs help) 0 Updated Jul 7, 2022
surfaxe Public
Dealing with slabs for first principles calculations of surfaces

Jupyter Notebook 15 MIT 5 6 1 Updated Jun 6, 2022
ThermoPlotter Public
A tool for making data analysis and plotting scripts for thermoelectrics codes used in computational materials science.

Python 16 AGPL-3.0 9 1 0 Updated Apr 14, 2022
airss-for-cathodes Public
Data for "Accelerating Cathode Material Discovery using ab initio Random Structure Searching"

Jupyter Notebook 2 1 0 0 Updated Nov 24, 2021
config-coord-plots Public

Jupyter Notebook 0 0 0 0 Updated Jul 19, 2021
La5Ti2AgS5O7-La5Ti2CuS5O7 Public
Data for 'Understading Photocatalytic Activity of La5Ti2AgS5O7 and La5Ti2CuS5O7: Computational Insights'

Jupyter Notebook 0 0 0 0 Updated Jul 16, 2021

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