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  1. xyz2tab xyz2tab Public

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

    Python 34 5

  2. orca_uv orca_uv Public

    Plots absorption spectra from from ORCA output files

    Python 17 6

  3. xyzalign xyzalign Public

    Align atomic coordinates in xyz files. Align one or more atoms to x-, y- and z-axes. Set origin to a selected atom or a centroid of selected atoms. Rotate atomic coordinates about arbitrary angles.…

    Python 7 2

  4. orca_ir orca_ir Public

    Plots IR spectra from from ORCA output files

    Python 16 4

  5. raman_tl raman_tl Public

    Baseline correction, smoothing, processing and plotting of Raman spectra

    Python 22 5

  6. tau-calc tau-calc Public

    Calculates the geometry indices tau_4, tau_5 and O and shape measures (CShM) from crystallographic information file (CIF)

    Python