Molecular and Materials Physics Hub · Open source
Codes
We develop and contribute to open-source Python tools for electronic-structure analysis and chemical reactivity. They are free to use, and we welcome issues, contributions and collaborations.
Python · DFT post-processing
PyProcar
Pre- and post-processing of electronic-structure data from DFT calculations: band structures, Fermi surfaces, density of states and orbital projections.
Python · Chemical reactivity
FukuiGrid
Computes Fukui functions and Fukui potentials in systems with periodic boundary conditions — reactivity descriptors for solid-state chemistry.
