Features

  • Parsing computational chemistry output files into structured data

  • Plotting with scientific color maps

    • Camera ready

  • Unit preserving throughout via pint

  • Computation delegated to rgpycrumbs for surface fitting, interpolation, and structure analysis

Supported Engines [WIP]

  • ORCA (5.x)

    • Scanning energies over a degree of freedom (OPT scans)

    • Nudged elastic band (NEB) visualizations (over the “linearized” reaction coordinate)

  • eOn

    • Saddle search parsing and visualization

    • NEB path energy profiles with surface models