ChemGP Tutorials

Plotting functions for GP-based optimization output from ChemGP. These tutorials cover all 10 public functions in chemparseplot.plot.chemgp.

• ChemGP 1D Plots (Convergence, RFF, Profile, FPS)
  • Load sample data
  • Convergence curve
    • Per-method thresholds
  • RFF quality
  • Energy profile
  • FPS projection
  • Next steps
• ChemGP 2D Plots (Surfaces, GP Progression, NLL, Variance, Trust, Sensitivity)
  • Load sample data
  • PES contour with NEB path
  • GP surrogate progression
  • NLL landscape
  • Variance overlay
  • Trust region
  • Hyperparameter sensitivity
  • Next steps