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

  • Concurrent RMSD landscape calculations via ThreadPoolExecutor

Supported Engines

ORCA (5.x)

  • Geometry scan (OPT) energy profiles

  • Nudged elastic band (NEB) path visualization over the linearized reaction coordinate

eOn

  • Saddle search parsing (Dimer, GPRD, LBFGS methods) with status tracking

  • NEB path energy profiles with RMSD landscape projections

Sella

  • Saddle point optimization result parsing

ChemGP

GP-based optimization visualization from HDF5 output (chemparseplot.plot.chemgp):

  • 1D plotnine charts: convergence curves, RFF quality sweeps, NEB energy profiles, FPS subset scatter (PCA projection)

  • 2D matplotlib surfaces: PES contour with NEB path overlay, GP surrogate progression panels, MAP-NLL landscape, variance overlay with hatching, trust region illustration, hyperparameter sensitivity grid

Trajectory Formats

  • HDF5 trajectories from ChemGP output (pre-computed forces and reaction coordinates)

  • Generic ASE-readable formats (extxyz, .traj) for NEB analysis with tangent force computation and RMSD landscape coordinates