{
 "date": "2026-10-24",
 "what": "Version 2's rerun package run as a reader would, on a fresh copy: the README's screen commands (import-transition1x with --ids, screen, reirc, screen_table.py) for T1X_rxn0017, T1X_rxn0037 and T1X_rxn4439 from Transition1x.h5; then data/large/inputs.tar.xz unpacked in reproduce/rerun/, ws/screen/results.jsonl cut to T1X_rxn0262, T1X_rxn0133, T1X_rxn7004 and T1X_rxn4441, and the README's search, rescore and outcomes.py commands (mepd git commit da31dcb installed over HTTPS, g-xTB 2.0.1, patched molecularGSM). The reactions were chosen to cover the new steps: an IRC retried in the screen (rxn0017, rxn0037) and route steps retried in the search (rxn0262, rxn0133, rxn7004).",
 "screen": {
  "T1X_rxn0017": {
   "original": {
    "status": "degenerate_irc",
    "kept": "0",
    "irc_retried": "1",
    "loose_irc_status": "match",
    "ts_imaginary_cm": "-115.8",
    "barrier_kcal": "",
    "start_end_drop_kcal": "0.01",
    "end_end_drop_kcal": "0.0"
   },
   "rerun": {
    "status": "degenerate_irc",
    "kept": "0",
    "irc_retried": "1",
    "loose_irc_status": "match",
    "ts_imaginary_cm": "-115.8",
    "barrier_kcal": "",
    "start_end_drop_kcal": "0.01",
    "end_end_drop_kcal": "0.0"
   }
  },
  "T1X_rxn0037": {
   "original": {
    "status": "match",
    "kept": "1",
    "irc_retried": "1",
    "loose_irc_status": "match",
    "ts_imaginary_cm": "-1696.4",
    "barrier_kcal": "83.89",
    "start_end_drop_kcal": "0.01",
    "end_end_drop_kcal": "0.01"
   },
   "rerun": {
    "status": "match",
    "kept": "1",
    "irc_retried": "1",
    "loose_irc_status": "match",
    "ts_imaginary_cm": "-1696.4",
    "barrier_kcal": "83.89",
    "start_end_drop_kcal": "0.01",
    "end_end_drop_kcal": "0.0"
   }
  },
  "T1X_rxn4439": {
   "original": {
    "status": "match",
    "kept": "1",
    "irc_retried": "0",
    "loose_irc_status": "",
    "ts_imaginary_cm": "-2273.1",
    "barrier_kcal": "88.24",
    "start_end_drop_kcal": "0.0",
    "end_end_drop_kcal": "0.04"
   },
   "rerun": {
    "status": "match",
    "kept": "1",
    "irc_retried": "0",
    "loose_irc_status": "",
    "ts_imaginary_cm": "-2273.1",
    "barrier_kcal": "88.24",
    "start_end_drop_kcal": "0.0",
    "end_end_drop_kcal": "0.04"
   }
  }
 },
 "search": {
  "T1X_rxn4441": {
   "original": {
    "status": "done",
    "outcome": "matched",
    "best_kind": "direct",
    "lower_by_kcal": "2.0708093018129148e-07",
    "routes_dropped": "0",
    "step_ircs_retried": "0"
   },
   "rerun": {
    "status": "done",
    "outcome": "matched",
    "best_kind": "direct",
    "lower_by_kcal": "3.325850599367186e-07",
    "routes_dropped": "0",
    "step_ircs_retried": "0"
   }
  },
  "T1X_rxn7004": {
   "original": {
    "status": "no_route",
    "outcome": "",
    "best_kind": "",
    "lower_by_kcal": "",
    "routes_dropped": "1",
    "step_ircs_retried": "1"
   },
   "rerun": {
    "status": "no_route",
    "outcome": "",
    "best_kind": "",
    "lower_by_kcal": "",
    "routes_dropped": "1",
    "step_ircs_retried": "1"
   }
  },
  "T1X_rxn0262": {
   "original": {
    "status": "done",
    "outcome": "lower",
    "best_kind": "direct",
    "lower_by_kcal": "4.158677686584184",
    "routes_dropped": "0",
    "step_ircs_retried": "1"
   },
   "rerun": {
    "status": "done",
    "outcome": "lower",
    "best_kind": "direct",
    "lower_by_kcal": "4.1586776803062975",
    "routes_dropped": "0",
    "step_ircs_retried": "1"
   }
  },
  "T1X_rxn0133": {
   "original": {
    "status": "done",
    "outcome": "matched",
    "best_kind": "direct",
    "lower_by_kcal": "4.6811954348413565e-06",
    "routes_dropped": "1",
    "step_ircs_retried": "1"
   },
   "rerun": {
    "status": "done",
    "outcome": "matched",
    "best_kind": "direct",
    "lower_by_kcal": "-5.898712203133982e-07",
    "routes_dropped": "0",
    "step_ircs_retried": "0"
   }
  }
 },
 "result": "Same search outcomes (status, outcome, kind of best route) for all four, amounts lower within 6e-6 kcal/mol. T1X_rxn0133: the original search's lowest route, a multistep one, had a step that failed the IRC check and was set aside, leaving the direct route (matched); the rerun found the same two routes but its multistep one lay higher, so nothing was set aside and the same direct route is best. Screen rows identical except one IRC end's energy drop on minimization (T1X_rxn0037: 0.01 kcal/mol in data/, 0.0 in the rerun)."
}