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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.surfaxe
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.5b02177Bi_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'SCSOS
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