{
 "date": "2026-10-25",
 "what": "The rerun package run as a reader would, on a fresh copy: the README's screen commands (import-transition1x-tmc with --ids, screen, recompare --no-metal-ligand-contacts, screen_all_bonds.py retry-ids, reirc --ids, screen_all_bonds.py decide, screen_table.py) for TMC_15692_Pd, TMC_32827_Zn, TMC_00171_Ag and TMC_26579_Ru from t1x_with_tmc.xyz; then data/large/inputs.tar.xz unpacked in reproduce/rerun/, ws/screen/results.jsonl cut to TMC_33917_Zn, TMC_32992_Zn, TMC_31569_Ti, TMC_33019_Zn and TMC_26405_Ru, and the README's search, rescore, outcomes.py and search_diagnostics.py commands (mepd git commit 257dbb7 installed from GitHub over HTTPS, g-xTB 2.0.1, patched molecularGSM). The reactions cover an IRC retried in the screen (TMC_15692_Pd), a reaction kept only by covalent bonds (TMC_00171_Ag), a doublet (TMC_26579_Ru, TMC_26405_Ru), single-step and multistep lower routes, route steps retried in the rescore (TMC_33019_Zn, TMC_32992_Zn) and a reaction whose only route failed the step check (TMC_31569_Ti).",
 "screen": {
  "TMC_00171_Ag": {
   "original": {
    "status": "end_only",
    "kept": "0",
    "status_covalent": "match",
    "kept_covalent": "1",
    "metal_ligand_changed": "1",
    "irc_retried": "0",
    "loose_irc_status": "",
    "ts_imaginary_cm": "-1675.4",
    "barrier_kcal": "",
    "start_end_drop_kcal": "0.24",
    "end_end_drop_kcal": "0.11"
   },
   "rerun": {
    "status": "end_only",
    "kept": "0",
    "status_covalent": "match",
    "kept_covalent": "1",
    "metal_ligand_changed": "1",
    "irc_retried": "0",
    "loose_irc_status": "",
    "ts_imaginary_cm": "-1675.4",
    "barrier_kcal": "",
    "start_end_drop_kcal": "0.24",
    "end_end_drop_kcal": "0.11"
   }
  },
  "TMC_15692_Pd": {
   "original": {
    "status": "match",
    "kept": "1",
    "status_covalent": "match",
    "kept_covalent": "1",
    "metal_ligand_changed": "0",
    "irc_retried": "1",
    "loose_irc_status": "start_only",
    "ts_imaginary_cm": "-196.9",
    "barrier_kcal": "6.52",
    "start_end_drop_kcal": "0.01",
    "end_end_drop_kcal": "0.03"
   },
   "rerun": {
    "status": "match",
    "kept": "1",
    "status_covalent": "match",
    "kept_covalent": "1",
    "metal_ligand_changed": "0",
    "irc_retried": "1",
    "loose_irc_status": "start_only",
    "ts_imaginary_cm": "-196.9",
    "barrier_kcal": "6.52",
    "start_end_drop_kcal": "0.01",
    "end_end_drop_kcal": "0.03"
   }
  },
  "TMC_26579_Ru": {
   "original": {
    "status": "match",
    "kept": "1",
    "status_covalent": "match",
    "kept_covalent": "1",
    "metal_ligand_changed": "0",
    "irc_retried": "0",
    "loose_irc_status": "",
    "ts_imaginary_cm": "-1942.4",
    "barrier_kcal": "55.83",
    "start_end_drop_kcal": "0.15",
    "end_end_drop_kcal": "0.25"
   },
   "rerun": {
    "status": "match",
    "kept": "1",
    "status_covalent": "match",
    "kept_covalent": "1",
    "metal_ligand_changed": "0",
    "irc_retried": "0",
    "loose_irc_status": "",
    "ts_imaginary_cm": "-1942.4",
    "barrier_kcal": "55.83",
    "start_end_drop_kcal": "0.15",
    "end_end_drop_kcal": "0.25"
   }
  },
  "TMC_32827_Zn": {
   "original": {
    "status": "match",
    "kept": "1",
    "status_covalent": "match",
    "kept_covalent": "1",
    "metal_ligand_changed": "0",
    "irc_retried": "0",
    "loose_irc_status": "",
    "ts_imaginary_cm": "-1733.0",
    "barrier_kcal": "65.9",
    "start_end_drop_kcal": "0.14",
    "end_end_drop_kcal": "0.23"
   },
   "rerun": {
    "status": "match",
    "kept": "1",
    "status_covalent": "match",
    "kept_covalent": "1",
    "metal_ligand_changed": "0",
    "irc_retried": "0",
    "loose_irc_status": "",
    "ts_imaginary_cm": "-1733.0",
    "barrier_kcal": "65.9",
    "start_end_drop_kcal": "0.14",
    "end_end_drop_kcal": "0.23"
   }
  }
 },
 "search": {
  "TMC_33019_Zn": {
   "original": {
    "status": "done",
    "outcome": "matched",
    "best_kind": "direct",
    "ref_barrier_kcal": "71.56342791011016",
    "best_barrier_kcal": "71.56343082818384",
    "lower_by_kcal": "-2.9180736760281434e-06",
    "n_direct": "1",
    "n_multistep": "0",
    "routes_dropped": "0",
    "step_ircs_retried": "1"
   },
   "rerun": {
    "status": "done",
    "outcome": "matched",
    "best_kind": "direct",
    "ref_barrier_kcal": "71.56342791011016",
    "best_barrier_kcal": "71.56343030711965",
    "lower_by_kcal": "-2.397009481569512e-06",
    "n_direct": "1",
    "n_multistep": "0",
    "routes_dropped": "0",
    "step_ircs_retried": "1"
   }
  },
  "TMC_33917_Zn": {
   "original": {
    "status": "done",
    "outcome": "lower",
    "best_kind": "direct",
    "ref_barrier_kcal": "48.7877714116213",
    "best_barrier_kcal": "47.665592585660264",
    "lower_by_kcal": "1.1221788259610364",
    "n_direct": "1",
    "n_multistep": "0",
    "routes_dropped": "0",
    "step_ircs_retried": "0"
   },
   "rerun": {
    "status": "done",
    "outcome": "lower",
    "best_kind": "direct",
    "ref_barrier_kcal": "48.7877714116213",
    "best_barrier_kcal": "47.665612603257614",
    "lower_by_kcal": "1.122158808363686",
    "n_direct": "1",
    "n_multistep": "0",
    "routes_dropped": "0",
    "step_ircs_retried": "0"
   }
  },
  "TMC_31569_Ti": {
   "original": {
    "status": "no_route",
    "outcome": "",
    "best_kind": "",
    "ref_barrier_kcal": "74.79041679727997",
    "best_barrier_kcal": "",
    "lower_by_kcal": "",
    "n_direct": "1",
    "n_multistep": "0",
    "routes_dropped": "1",
    "step_ircs_retried": "1"
   },
   "rerun": {
    "status": "no_route",
    "outcome": "",
    "best_kind": "",
    "ref_barrier_kcal": "74.79041679727997",
    "best_barrier_kcal": "",
    "lower_by_kcal": "",
    "n_direct": "0",
    "n_multistep": "0",
    "routes_dropped": "0",
    "step_ircs_retried": "0"
   }
  },
  "TMC_26405_Ru": {
   "original": {
    "status": "done",
    "outcome": "lower",
    "best_kind": "direct",
    "ref_barrier_kcal": "49.32158054935473",
    "best_barrier_kcal": "47.76418526126242",
    "lower_by_kcal": "1.5573952880923088",
    "n_direct": "1",
    "n_multistep": "0",
    "routes_dropped": "0",
    "step_ircs_retried": "0"
   },
   "rerun": {
    "status": "done",
    "outcome": "lower",
    "best_kind": "direct",
    "ref_barrier_kcal": "49.32158054935473",
    "best_barrier_kcal": "47.76418859339095",
    "lower_by_kcal": "1.55739195596378",
    "n_direct": "1",
    "n_multistep": "0",
    "routes_dropped": "0",
    "step_ircs_retried": "0"
   }
  },
  "TMC_32992_Zn": {
   "original": {
    "status": "done",
    "outcome": "lower",
    "best_kind": "multistep",
    "ref_barrier_kcal": "97.62363576305324",
    "best_barrier_kcal": "95.77678168751844",
    "lower_by_kcal": "1.8468540755348073",
    "n_direct": "0",
    "n_multistep": "1",
    "routes_dropped": "0",
    "step_ircs_retried": "1"
   },
   "rerun": {
    "status": "done",
    "outcome": "lower",
    "best_kind": "multistep",
    "ref_barrier_kcal": "97.62363576305324",
    "best_barrier_kcal": "95.77678201967545",
    "lower_by_kcal": "1.8468537433777925",
    "n_direct": "0",
    "n_multistep": "1",
    "routes_dropped": "0",
    "step_ircs_retried": "1"
   }
  }
 },
 "result": "Screen: all four rows the same in every column but the wall time. Search: the same outcome for all five; the amounts lower agree to within 2e-5 kcal/mol. TMC_31569_Ti has no route both times, by a different way: the original search found one single-step route, set aside by the step check; the rerun's search found none (one transition state leading to other species)."
}