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Variational Transition State Theory with Multidimensional Tunneling

  • Task ID: chemistry.vtst_tunneling_corrections
  • Domain: chemistry
  • Subdomain: reaction_dynamics
  • Status: final
  • Benchmark set: seed42 (60 tasks)
  • Tags: variational_transition_state_theory, canonical_vtst, tunneling_correction, semiclassical_wkb, corner_cutting, reaction_dynamics, two_dimensional_pes, free_energy_profile

Runtime and requirements

  • Estimated time: 90-180 minutes
  • Python: >=3.11
  • Packages: numpy>=2.0.0, scipy>=1.11.0, matplotlib>=3.8.0, pandas>=2.0.0
  • GPU required: no
  • Network required: no

Public input and output contract

Inputs

  • data/surface_samples.csv (data): Rectangular samples of an anonymized 2D potential energy surface.
  • data/curve_samples.csv (data): Ordered samples along the reactive corridor.
  • data/tube_scan.csv (data): Transverse energy scans around the ordered corridor.
  • data/kinetic_metric.csv (data): Reduced kinetic metric samples along the ordered corridor.
  • data/temperature_grid.csv (data): Temperature grid for rate calculations.
  • data/isotope_cases.csv (data): Mass-scaling cases for isotope-substituted kinetic predictions.
  • data/system_manifest.json (data): Units and public constants for the kinetic calculation.

Outputs

  • analysis.py (code): Agent-generated analysis script.
  • results/free_energy_profile.csv (data): Temperature-dependent generalized-transition-state free-energy profile along the corridor.
  • results/rate_constants.csv (data): Temperature-dependent rate estimates from three increasingly refined kinetic models.
  • results/transmission_profile.csv (data): Energy-resolved barrier-transmission diagnostics with at least 56 rows and explicit energy_id values.
  • results/path_samples.csv (data): Representative paths used by the barrier-transmission diagnostics; rows use energy_id values from results/transmission_profile.csv and consecutive path_step values starting at 0 within each sampled energy.
  • results/isotope_effects.csv (data): Temperature-dependent mass-scaled isotope rates and log10_KIE_sct_vs_light = light enhanced log-rate minus isotope enhanced log-rate.
  • results/isotope_transmission_profile.csv (data): Energy-resolved mass-scaled tunneling actions and transmissions for every isotope case.
  • results/diagnostics.json (data): Saddle, variational, crossover-temperature, action-reduction, and rate-inequality diagnostics using the documented keys or scorer-supported aliases.
  • results/rate_plot.png (figure): Rate and tunneling-factor plot over the supplied temperatures.

Public repository files

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Provenance

This task is included in the current seed42 benchmark set at dataset revision f11a199f71fb4b854ac43a1bf548d5df519141a9.

This page is generated only from files tracked in the public ASI-Bench repository at commit f18382f03faf. Submission bundles, run logs, private scoring configuration, and private reference answers are not read by this page generator.