eOn
Visualizing optimization trajectories¶
eOn can embed structured per-iteration metadata directly into trajectory movie
frames when write_movies = true is set in the [Debug] section of
config.ini. These metadata-rich .con movies enable rich 2D reaction-valley
projections and convergence plots via
rgpycrumbs and
chemparseplot.
For one compatibility window, write_deprecated_outs = true can also be used
to emit the older minimization and saddle-search .dat sidecars. NEB continues
to write its existing neb.dat / neb_*.dat outputs alongside the .con
movies.
Tip
Prefer the built-in potential systems under Real systems for documentation (Morse Pt NEB, LJ minimization) when you want CI-stable examples without downloading a metatomic model. This page keeps the PET-MAD vinyl alcohol case as the metatomic consumer walkthrough.
This tutorial walks through two complete workflows with PET-MAD:
a single-ended minimization of a perturbed vinyl alcohol structure
an OCI-NEB calculation for vinyl alcohol -> acetaldehyde
For each workflow we run eonclient, then visualize the result through the
public rgpycrumbs dispatcher so the tutorial matches current command-line
usage.
Plotting conventions used here (and in Real systems for documentation):
Job |
CLI |
Notes |
|---|---|---|
NEB profile |
|
Gold SP star on the final band; full structure strip |
NEB landscape |
|
True 1:1 Å |
Min profile / conv |
|
Overlay multiple |
Min landscape |
|
One landscape per endpoint; title + initial/minimized labels |
Setup¶
Minimization¶
We start by minimizing a slightly distorted vinyl alcohol molecule.
rgpycrumbs eon plt-min reads those single-ended optimization outputs.
Energy profile¶
min_profile = plot_dir / "min_profile.png"
run_rgpycrumbs(
"eon", "plt-min",
"--job-dir", str(min_dir),
"--label", "vinyl alcohol",
"--prefix", "minimization",
"--plot-type", "profile",
"--dpi", "150",
"--output", str(min_profile),
)
show_plot(min_profile)
$ /home/runner/work/eOn/eOn/.pixi/envs/docs-mta/bin/python3.12 -m rgpycrumbs.cli eon plt-min --job-dir /tmp/eon_tutorial_7965z29u/minimization --label vinyl alcohol --prefix minimization --plot-type profile --dpi 150 --output /tmp/eon_tutorial_7965z29u/plots/min_profile.png
--> Dispatching to: /home/runner/work/eOn/eOn/.pixi/envs/docs-mta/bin/python3.12 /home/runner/work/eOn/eOn/.pixi/envs/docs-mta/lib/python3.12/site-packages/rgpycrumbs/eon/plt_min.py --job-dir /tmp/eon_tutorial_7965z29u/minimization --label vinyl alcohol --prefix minimization --plot-type profile --dpi 150 --output /tmp/eon_tutorial_7965z29u/plots/min_profile.png
[10/23/26 15:04:29] INFO INFO - Loading minimization trajectory from
/tmp/eon_tutorial_7965z29u/minimization
INFO INFO - Using minimization metrics from frame
metadata (17 rows)
INFO INFO - Loaded 17 frames, 17 data rows
INFO INFO - Loaded minimization trajectory from
/tmp/eon_tutorial_7965z29u/minimization (17 frames)
INFO INFO - Setting global rcParams for ruhi theme
WARNING WARNING - Font 'Atkinson Hyperlegible' not found.
Falling back to 'sans-serif'.
INFO INFO - Saved
/tmp/eon_tutorial_7965z29u/plots/min_profile.png
--> Using active interpreter (readcon/plot stack present or --dev)
2D optimization landscape¶
One landscape for this job only. Each trajectory defines its own RMSD basis
on a (s, d) frame. The title and strip use the --label.
min_landscape = plot_dir / "min_landscape.png"
run_rgpycrumbs(
"eon", "plt-min",
"--job-dir", str(min_dir),
"--label", "vinyl alcohol",
"--prefix", "minimization",
"--plot-type", "landscape",
"--project-path",
"--surface-type", "grad_imq",
"--plot-structures", "endpoints",
"--strip-renderer", "xyzrender",
"--strip-dividers",
"--xyzrender-config", "paton",
"--rotation", "90x,0y,0z",
"--dpi", "150",
"--output", str(min_landscape),
)
show_plot(min_landscape)
$ /home/runner/work/eOn/eOn/.pixi/envs/docs-mta/bin/python3.12 -m rgpycrumbs.cli eon plt-min --job-dir /tmp/eon_tutorial_7965z29u/minimization --label vinyl alcohol --prefix minimization --plot-type landscape --project-path --surface-type grad_imq --plot-structures endpoints --strip-renderer xyzrender --strip-dividers --xyzrender-config paton --rotation 90x,0y,0z --dpi 150 --output /tmp/eon_tutorial_7965z29u/plots/min_landscape.png
--> Dispatching to: /home/runner/work/eOn/eOn/.pixi/envs/docs-mta/bin/python3.12 /home/runner/work/eOn/eOn/.pixi/envs/docs-mta/lib/python3.12/site-packages/rgpycrumbs/eon/plt_min.py --job-dir /tmp/eon_tutorial_7965z29u/minimization --label vinyl alcohol --prefix minimization --plot-type landscape --project-path --surface-type grad_imq --plot-structures endpoints --strip-renderer xyzrender --strip-dividers --xyzrender-config paton --rotation 90x,0y,0z --dpi 150 --output /tmp/eon_tutorial_7965z29u/plots/min_landscape.png
[10/23/26 15:04:31] INFO INFO - Loading minimization trajectory from
/tmp/eon_tutorial_7965z29u/minimization
INFO INFO - Using minimization metrics from frame
metadata (17 rows)
INFO INFO - Loaded 17 frames, 17 data rows
INFO INFO - Loaded minimization trajectory from
/tmp/eon_tutorial_7965z29u/minimization (17 frames)
INFO INFO - Setting global rcParams for ruhi theme
WARNING WARNING - Font 'Atkinson Hyperlegible' not found.
Falling back to 'sans-serif'.
INFO INFO - Calculating landscape coordinates (RMSD-A,
RMSD-B)...
INFO INFO - Generating 2D surface using grad_imq
(Projected: True)...
INFO INFO - Unable to initialize backend 'tpu':
INTERNAL: Failed to open libtpu.so: libtpu.so:
cannot open shared object file: No such file or
directory
INFO INFO - Unable to initialize backend 'proxy': The
'proxy' backend requires the address of an IFRT
Proxy server. Set it via the JAX_BACKEND_TARGET
environment variable or the jax_backend_target
config option, e.g.
JAX_BACKEND_TARGET=grpc://localhost:29000.
[10/23/26 15:04:38] INFO INFO - Loading /tmp/tmpxv98fnvg.xyz
WARNING WARNING - Stated charge +0, but the bond orders
give +1; formal charges follow the structure
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmpybnrdhek.xyz
WARNING WARNING - Stated charge +0, but the bond orders
give +1; formal charges follow the structure
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Saved
/tmp/eon_tutorial_7965z29u/plots/min_landscape.png
--> Using active interpreter (readcon/plot stack present or --dev)
Convergence panel¶
min_convergence = plot_dir / "min_convergence.png"
run_rgpycrumbs(
"eon", "plt-min",
"--job-dir", str(min_dir),
"--label", "vinyl alcohol",
"--prefix", "minimization",
"--plot-type", "convergence",
"--dpi", "150",
"--output", str(min_convergence),
)
show_plot(min_convergence)
$ /home/runner/work/eOn/eOn/.pixi/envs/docs-mta/bin/python3.12 -m rgpycrumbs.cli eon plt-min --job-dir /tmp/eon_tutorial_7965z29u/minimization --label vinyl alcohol --prefix minimization --plot-type convergence --dpi 150 --output /tmp/eon_tutorial_7965z29u/plots/min_convergence.png
--> Dispatching to: /home/runner/work/eOn/eOn/.pixi/envs/docs-mta/bin/python3.12 /home/runner/work/eOn/eOn/.pixi/envs/docs-mta/lib/python3.12/site-packages/rgpycrumbs/eon/plt_min.py --job-dir /tmp/eon_tutorial_7965z29u/minimization --label vinyl alcohol --prefix minimization --plot-type convergence --dpi 150 --output /tmp/eon_tutorial_7965z29u/plots/min_convergence.png
[10/23/26 15:04:40] INFO INFO - Loading minimization trajectory from
/tmp/eon_tutorial_7965z29u/minimization
INFO INFO - Using minimization metrics from frame
metadata (17 rows)
INFO INFO - Loaded 17 frames, 17 data rows
INFO INFO - Loaded minimization trajectory from
/tmp/eon_tutorial_7965z29u/minimization (17 frames)
INFO INFO - Setting global rcParams for ruhi theme
WARNING WARNING - Font 'Atkinson Hyperlegible' not found.
Falling back to 'sans-serif'.
[10/23/26 15:04:41] INFO INFO - Saved
/tmp/eon_tutorial_7965z29u/plots/min_convergence.pn
g
--> Using active interpreter (readcon/plot stack present or --dev)
Nudged elastic band¶
We run an OCI-NEB calculation on the vinyl alcohol -> acetaldehyde keto-enol tautomerization using PET-MAD.
Energy profile¶
neb_profile = plot_dir / "neb_profile.png"
run_rgpycrumbs(
"eon", "plt-neb",
"--input-dat-pattern", str(neb_dir / "neb_*.dat"),
"--con-file", str(neb_dir / "neb.con"),
"--ira-kmax", "14",
"--force-recompute",
"--plot-type", "profile",
"--highlight-last",
"--show-pts",
# Full band strip (use crit_points for a lighter R/SP/P-only strip).
"--plot-structures", "all",
"--strip-renderer", "xyzrender",
"--strip-dividers",
"--xyzrender-config", "paton",
"--rotation", "90x,0y,0z",
"--show-legend",
"--title", "Vinyl alcohol NEB path optimization",
"--dpi", "150",
"--output-file", str(neb_profile),
)
show_plot(neb_profile)
$ /home/runner/work/eOn/eOn/.pixi/envs/docs-mta/bin/python3.12 -m rgpycrumbs.cli eon plt-neb --input-dat-pattern /tmp/eon_tutorial_7965z29u/neb/neb_*.dat --con-file /tmp/eon_tutorial_7965z29u/neb/neb.con --ira-kmax 14 --force-recompute --plot-type profile --highlight-last --show-pts --plot-structures all --strip-renderer xyzrender --strip-dividers --xyzrender-config paton --rotation 90x,0y,0z --show-legend --title Vinyl alcohol NEB path optimization --dpi 150 --output-file /tmp/eon_tutorial_7965z29u/plots/neb_profile.png
--> Dispatching to: /home/runner/work/eOn/eOn/.pixi/envs/docs-mta/bin/python3.12 /home/runner/work/eOn/eOn/.pixi/envs/docs-mta/lib/python3.12/site-packages/rgpycrumbs/eon/plt_neb.py --input-dat-pattern /tmp/eon_tutorial_7965z29u/neb/neb_*.dat --con-file /tmp/eon_tutorial_7965z29u/neb/neb.con --ira-kmax 14 --force-recompute --plot-type profile --highlight-last --show-pts --plot-structures all --strip-renderer xyzrender --strip-dividers --xyzrender-config paton --rotation 90x,0y,0z --show-legend --title Vinyl alcohol NEB path optimization --dpi 150 --output-file /tmp/eon_tutorial_7965z29u/plots/neb_profile.png
[10/23/26 15:07:17] INFO INFO - Setting global rcParams for ruhi theme
WARNING WARNING - Font 'Atkinson Hyperlegible' not found.
Falling back to 'sans-serif'.
INFO INFO - Reading structures from
/tmp/eon_tutorial_7965z29u/neb/neb.con
[10/23/26 15:07:18] INFO INFO - Loaded 19 structures.
INFO INFO - Searching for files with pattern:
'/tmp/eon_tutorial_7965z29u/neb/neb_*.dat'
INFO INFO - Found 160 file(s).
INFO INFO - Loading /tmp/tmppy0pug_g.xyz
WARNING WARNING - Stated charge +0, but the bond orders
give +1; formal charges follow the structure
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmpg61nrd72.xyz
WARNING WARNING - Stated charge +0, but the bond orders
give +1; formal charges follow the structure
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmpsi9mt9hs.xyz
WARNING WARNING - Stated charge +0, but the bond orders
give +1; formal charges follow the structure
INFO INFO - Built graph: 8 atoms, 7 bonds
[10/23/26 15:07:19] INFO INFO - Loading /tmp/tmpl8e51fo2.xyz
WARNING WARNING - Stated charge +0, but the bond orders
give +1; formal charges follow the structure
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmpf3iysgsj.xyz
WARNING WARNING - Stated charge +0, but the bond orders
give +1; formal charges follow the structure
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmp022el37l.xyz
WARNING WARNING - Stated charge +0, but the bond orders
give +1; formal charges follow the structure
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmptkpc8hkp.xyz
WARNING WARNING - Stated charge +0, but the bond orders
give -1; formal charges follow the structure
INFO INFO - Built graph: 8 atoms, 8 bonds
INFO INFO - Loading /tmp/tmpisqymi5r.xyz
INFO INFO - Built graph: 8 atoms, 8 bonds
INFO INFO - Loading /tmp/tmpq03s2wby.xyz
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmpp6smyd8o.xyz
INFO INFO - Built graph: 8 atoms, 7 bonds
[10/23/26 15:07:20] INFO INFO - Loading /tmp/tmpuvn4hq5d.xyz
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmp7s4i_f59.xyz
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmp_0rrq5yv.xyz
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmp15v19l6_.xyz
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmprhgms_zz.xyz
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmph3554k2i.xyz
INFO INFO - Built graph: 8 atoms, 7 bonds
[10/23/26 15:07:21] INFO INFO - Loading /tmp/tmpej6xhq2v.xyz
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmp8y31_01v.xyz
WARNING WARNING - Stated charge +0, but the bond orders
give -1; formal charges follow the structure
INFO INFO - Built graph: 8 atoms, 8 bonds
INFO INFO - Loading /tmp/tmps3k7w8fo.xyz
WARNING WARNING - Stated charge +0, but the bond orders
give +1; formal charges follow the structure
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Profile content layout: main=3.55 in,
strip=1.95 in, figsize=(6.40, 6.91)
--> Using active interpreter (readcon/plot stack present or --dev)
2D reaction landscape¶
neb_landscape = plot_dir / "neb_landscape.png"
run_rgpycrumbs(
"eon", "plt-neb",
"--input-dat-pattern", str(neb_dir / "neb_*.dat"),
"--input-path-pattern", str(neb_dir / "neb_path_*.con"),
"--con-file", str(neb_dir / "neb.con"),
"--ira-kmax", "14",
"--force-recompute",
"--plot-type", "landscape",
"--rc-mode", "path",
"--landscape-mode", "surface",
"--surface-type", "grad_imq",
"--show-pts",
"--highlight-last",
# Full history for the GP surface; 1:1 Å (s, d) panel via --project-path.
"--landscape-path", "all",
"--project-path",
"--plot-structures", "all",
"--strip-renderer", "xyzrender",
"--strip-dividers",
"--xyzrender-config", "paton",
"--rotation", "90x,0y,0z",
"--show-legend",
"--title", "Vinyl alcohol NEB-RMSD surface",
"--dpi", "150",
"--output-file", str(neb_landscape),
)
show_plot(neb_landscape)
$ /home/runner/work/eOn/eOn/.pixi/envs/docs-mta/bin/python3.12 -m rgpycrumbs.cli eon plt-neb --input-dat-pattern /tmp/eon_tutorial_7965z29u/neb/neb_*.dat --input-path-pattern /tmp/eon_tutorial_7965z29u/neb/neb_path_*.con --con-file /tmp/eon_tutorial_7965z29u/neb/neb.con --ira-kmax 14 --force-recompute --plot-type landscape --rc-mode path --landscape-mode surface --surface-type grad_imq --show-pts --highlight-last --landscape-path all --project-path --plot-structures all --strip-renderer xyzrender --strip-dividers --xyzrender-config paton --rotation 90x,0y,0z --show-legend --title Vinyl alcohol NEB-RMSD surface --dpi 150 --output-file /tmp/eon_tutorial_7965z29u/plots/neb_landscape.png
--> Dispatching to: /home/runner/work/eOn/eOn/.pixi/envs/docs-mta/bin/python3.12 /home/runner/work/eOn/eOn/.pixi/envs/docs-mta/lib/python3.12/site-packages/rgpycrumbs/eon/plt_neb.py --input-dat-pattern /tmp/eon_tutorial_7965z29u/neb/neb_*.dat --input-path-pattern /tmp/eon_tutorial_7965z29u/neb/neb_path_*.con --con-file /tmp/eon_tutorial_7965z29u/neb/neb.con --ira-kmax 14 --force-recompute --plot-type landscape --rc-mode path --landscape-mode surface --surface-type grad_imq --show-pts --highlight-last --landscape-path all --project-path --plot-structures all --strip-renderer xyzrender --strip-dividers --xyzrender-config paton --rotation 90x,0y,0z --show-legend --title Vinyl alcohol NEB-RMSD surface --dpi 150 --output-file /tmp/eon_tutorial_7965z29u/plots/neb_landscape.png
[10/23/26 15:07:23] INFO INFO - Setting global rcParams for ruhi theme
WARNING WARNING - Font 'Atkinson Hyperlegible' not found.
Falling back to 'sans-serif'.
[10/23/26 15:07:24] INFO INFO - Reading structures from
/tmp/eon_tutorial_7965z29u/neb/neb.con
INFO INFO - Loaded 19 structures.
INFO INFO - Searching for files with pattern:
'/tmp/eon_tutorial_7965z29u/neb/neb_*.dat'
INFO INFO - Found 160 file(s).
INFO INFO - Searching for files with pattern:
'/tmp/eon_tutorial_7965z29u/neb/neb_path_*.con'
INFO INFO - Found 160 file(s).
INFO INFO - Computing Landscape data...
[10/23/26 15:07:27] INFO INFO - Saving Landscape cache to
.neb_landscape.parquet...
INFO INFO - Calculated heuristic RBF smoothing: 0.1498
INFO INFO - Generating 2D surface using grad_imq
(Projected: True)...
WARNING WARNING - More than 1000 points, switching to
Nystrom
INFO INFO - Unable to initialize backend 'tpu':
INTERNAL: Failed to open libtpu.so: libtpu.so:
cannot open shared object file: No such file or
directory
INFO INFO - Unable to initialize backend 'proxy': The
'proxy' backend requires the address of an IFRT
Proxy server. Set it via the JAX_BACKEND_TARGET
environment variable or the jax_backend_target
config option, e.g.
JAX_BACKEND_TARGET=grpc://localhost:29000.
[10/23/26 15:07:29] WARNING WARNING - Looks like you are using a tranform that
doesn't support FancyArrowPatch, using ax.annotate
instead. The arrows might strike through texts.
Increasing shrinkA in arrowprops might help.
[10/23/26 15:07:30] INFO INFO - Loading /tmp/tmp1k36tobw.xyz
WARNING WARNING - Stated charge +0, but the bond orders
give +1; formal charges follow the structure
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmp8ssijakf.xyz
WARNING WARNING - Stated charge +0, but the bond orders
give +1; formal charges follow the structure
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmpprzwwpsm.xyz
WARNING WARNING - Stated charge +0, but the bond orders
give +1; formal charges follow the structure
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmpkbbzjr8k.xyz
WARNING WARNING - Stated charge +0, but the bond orders
give -1; formal charges follow the structure
INFO INFO - Built graph: 8 atoms, 8 bonds
INFO INFO - Loading /tmp/tmprgy421xn.xyz
INFO INFO - Built graph: 8 atoms, 8 bonds
INFO INFO - Loading /tmp/tmp_itxd7q9.xyz
WARNING WARNING - Stated charge +0, but the bond orders
give +1; formal charges follow the structure
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmpshso6tqy.xyz
INFO INFO - Built graph: 8 atoms, 7 bonds
[10/23/26 15:07:31] INFO INFO - Loading /tmp/tmpgl2qbbs0.xyz
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmpuuj6nyaa.xyz
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmpy8ly499l.xyz
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmpge3nw73v.xyz
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmpne6ly3jd.xyz
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmpq97s9rgk.xyz
WARNING WARNING - Stated charge +0, but the bond orders
give +1; formal charges follow the structure
INFO INFO - Built graph: 8 atoms, 7 bonds
[10/23/26 15:07:32] INFO INFO - Loading /tmp/tmpz8wyp8h6.xyz
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmpr9tzj8vm.xyz
WARNING WARNING - Stated charge +0, but the bond orders
give +1; formal charges follow the structure
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmpwqvw05e_.xyz
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmpjxfuw6b9.xyz
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Loading /tmp/tmp8kexgmii.xyz
WARNING WARNING - Stated charge +0, but the bond orders
give -1; formal charges follow the structure
INFO INFO - Built graph: 8 atoms, 8 bonds
[10/23/26 15:07:33] INFO INFO - Loading /tmp/tmpihjkr_bk.xyz
WARNING WARNING - Stated charge +0, but the bond orders
give +1; formal charges follow the structure
INFO INFO - Built graph: 8 atoms, 7 bonds
INFO INFO - Set 1:1 (s,d) square panel: Δs=Δd=1.809 Å
(s=[-0.396, 1.413], d=[-0.905, 0.905]);
strip_rows=4; figsize=(8.35, 10.48) in
--> Using active interpreter (readcon/plot stack present or --dev)
See also¶
For producing your own NEB trajectories beyond this tutorial:
Real systems for documentation — built-in Morse Pt NEB, LJ minimization, and Pt saddle systems (recommended for docs / CI)
The
eon-pet-nebexample in the lab-cosmo/atomistic-cookbook: a PET-MAD NEB example that uses ASE for path setup. This is the canonical metatomic-consumer integration test for eOn.HaoZeke/eon_orchestrator: Snakemake-orchestrated workflow for batches of NEB calculations with PET-MAD, including IRA pre-alignment, endpoint minimization, energy profiles, and 2D RMSD landscapes. The vinyl alcohol config used in this tutorial is taken from
examples/vinyl_alcohol/.
Further reading¶
rgpycrumbs documentation for advanced options (structure rendering, multiple trajectory overlays, custom themes)
Minimization and Saddle search for output file details
Dictionary-Style Configuration for programmatic configuration