Inelastica is a Phyton package for the SIESTA/TranSIESTA DFT codes, written by Magnus Paulsson and Thomas Frederiksen.

The Inelastica package provides several scripts for:

  • File format conversions for geometry, Phonon calculations (including e-ph coupling)
  • Transmission calculations
  • Eigenchannels analysis
  • Electron and phonon band structures
  • IETS calculations
  • Scripts to set up the above type of calculations

The Inelastica package works with Siesta ≥ 3.0 (TranSIESTA including the NetCDF library) .

Here ( ) you can find a list of research publication where Inelastica was used.

Further information about the Inelastica package can be found here (