`plt-saddle`¶

Visualizing Dimer/Saddle Search Optimization¶

This tool generates 2D optimization landscape plots and convergence profiles from dimer or saddle point search calculations.

Method¶

Uses the same gradient-enhanced surface interpolation as NEB landscapes, but with different reference structures and axis labels. The (s, d) projection maps into optimization progress (s) and lateral deviation (d), where s represents how far along the path from initial to saddle, and d represents wasted sideways motion.

Requires eOn output with write_movies=true which produces climb.dat (structured per-iteration metrics) and climb (concatenated structure movie).

Plot Types¶

Energy/Eigenvalue Profile¶

rgpycrumbs eon plt-saddle --job-dir results/ --plot-type profile

Shows energy delta and eigenvalue vs iteration. Useful for checking convergence behavior.

2D Optimization Landscape¶

rgpycrumbs eon plt-saddle --job-dir results/ --plot-type landscape

Projects the dimer trajectory into (s, d) coordinates using RMSD from the initial structure and saddle point.

Convergence Panel¶

rgpycrumbs eon plt-saddle --job-dir results/ --plot-type convergence

Side-by-side plots of force norm and step size vs iteration.

Options¶

Option	Default	Description
`--job-dir`	(required)	eOn output directory
`--plot-type`	`profile`	`profile`, `landscape`, `convergence`, `mode-evolution`
`--ref-product`	None	Optional product .con for (initial, product) reference pair
`--project-path`	True	Project into (s, d) coordinates
`--surface-type`	`grad_matern`	Surface fitting method
`--ira-kmax`	1.8	IRA kmax for RMSD calculation
`--theme`	`ruhi`	Plot theme
`-o`	`saddle_{type}.pdf`	Output file path
`--dpi`	200	Resolution

Using a Product Reference¶

By default, the landscape uses (initial, saddle) as the two references. To use (initial, product) instead (showing the full reaction path context):

rgpycrumbs eon plt-saddle --job-dir results/ --plot-type landscape --ref-product product.con

Required eOn Output Files¶

File	Required	Description
`climb`	Yes	Concatenated structure movie
`climb.dat`	Yes	Per-iteration metrics (TSV)
`reactant.con` or `pos.con`	Yes	Initial structure
`saddle.con`	No	Final saddle point
`mode.dat`	No	Eigenvector at saddle

plt-saddle¶