Reaction Path Bifurcation at a Valley-Ridge Inflection Point¶
- Task ID:
chemistry.reaction_path_bifurcation_vri - Domain:
chemistry - Subdomain:
reaction_dynamics - Status:
test - Tags:
reaction_path_bifurcation,valley_ridge_inflection,phase_space_dividing_surface,normal_form_sampling,lagrangian_descriptors,langevin_dynamics,latent_pes_recovery,product_branching
Public Summary¶
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Example B1 Prompt Excerpt¶
Write `analysis.py` that reads the generated files in `data/` and writes every required artifact under `results/`. The coordinate system may be translated or rotated; infer all geometry from the polynomial and configuration files.
Input files:
- `data/surface_terms.csv`: polynomial terms for `V(x,y) = sum coefficient*x^power_x*y^power_y`.
- `data/stationary_seed_points.csv`: unlabeled seeds for stationary-point searches.
- `data/normal_form_samples.csv`: modal transverse coordinates `sample_id,q_perp,p_perp`; lift these into lab-frame phase-space launches at the entrance saddle.
- `data/phase_grid.csv`: modal grid `grid_id,q_perp,p_perp` for phase-space diagnostics.
- `data/pair_samples.csv`: paired section perturbations `pair_id,u,v,du,dv`; lift `(u-du,v-dv)` and `(u+du,v+dv)` and compare their dynamical outcomes.
- `data/stability_samples.csv`: section samples `sample_id,u,v,tau` for finite-time tangent-map stability diagnostics.
Notes¶
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