Pinned

1. xyz2tab xyz2tab Public

   Convert XYZ data to bond lengths & angles, calculate contacts, planes and dihedral angles and print tables

   Python 27 4

2. cal-mb cal-mb Public

   Easily calibrate Mößbauer (MB) spectra

   Python

3. fit-mb fit-mb Public

   Python 3 script for (hassle-free) fitting of Mößbauer (MB) spectra

   Python

4. plot-mb plot-mb Public

   Plots Mößbauer spectra from parameter files or ORCA output files

   Python 1

5. orca_uv orca_uv Public

   Plots absorption spectra from from ORCA output files

   Python 14 5

6. raman_tl raman_tl Public

   Baseline correction, smoothing, processing and plotting of Raman spectra

   Python 18 5