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sumo
Heavyweight plotting tools for ab initio calculationsdoped
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 distortionssurfaxe
Dealing with slabs for first principles calculations of surfaceseasyunfold
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 spectraairss-for-cathodes
Data for "Accelerating Cathode Material Discovery using ab initio Random Structure Searching"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 ATATMAPSI
DFT optimised crystal structures of MAPSI | DOI:10.1021/acs.jpclett.5b02177SCSOS
The relaxed DFT with HSE06 functional structures of the predicted [Cu2S2][A3M2O5] structuresconfig-coord-plots
AgBi_double_perovskite
DFT optimised crystal structures of Cs2AgBiX6 Double Perovskites | DOI: 10.1021/acsenergylett.6b00471Love Open Source and this site? Check out how you can help us