{
  "run_id": "demo_tp_20260925",
  "status": "complete",
  "created_utc": "2026-09-25T22:52:55.388844+00:00",
  "notice": "Qualitative two-site polar Lennard-Jones surrogates, not atomistic models of the named chemicals. Interaction scales are illustrative; hydrogen bonds, molecular flexibility, chemical reactions and decomposition are absent. Short finite periodic-box heating/cooling runs do not establish melting points, boiling points, vapour pressures or phase boundaries. High-temperature results are model behavior, not predictions for stable real molecules.",
  "config": {
    "molecules": [
      "glycerol",
      "ethylene_glycol",
      "dmso"
    ],
    "temperatures": [
      180.0,
      300.0,
      600.0,
      1000.0,
      1600.0
    ],
    "pressures": [
      10.0,
      101.325,
      1000.0
    ],
    "ensemble": "npt",
    "cells": 2,
    "equilibration": 1000,
    "production": 3000,
    "stride": 50,
    "timestep_fs": 1,
    "seed": 20260925,
    "platform": "CPU",
    "threads": 2,
    "orientation": "multiaxis"
  },
  "versions": {
    "python": "3.12.2",
    "numpy": "2.1.3",
    "openmm": "8.6.1"
  },
  "parameters": [
    {
      "name": "glycerol",
      "label": "Glycerol-inspired",
      "mass_da": 92.094,
      "dipole_debye": 2.6,
      "sigma_nm": 0.48,
      "epsilon_kj_mol": 6.0,
      "bond_nm": 0.12,
      "charge_e": 0.4510877366666667
    },
    {
      "name": "ethylene_glycol",
      "label": "Ethylene glycol-inspired",
      "mass_da": 62.068,
      "dipole_debye": 2.3,
      "sigma_nm": 0.43,
      "epsilon_kj_mol": 4.5,
      "bond_nm": 0.1075,
      "charge_e": 0.4454390530232558
    },
    {
      "name": "dmso",
      "label": "DMSO-inspired",
      "mass_da": 78.133,
      "dipole_debye": 3.96,
      "sigma_nm": 0.46,
      "epsilon_kj_mol": 5.0,
      "bond_nm": 0.115,
      "charge_e": 0.716912683826087
    }
  ],
  "source_sha256": {
    "simulations.py": "f49018a14f3587424df6cc7673f32e9d85e699ad8456332a897670597e8ed201",
    "__init__.py": "60f371628e8d3ce4e921a50ab61f27497b4322336faa1fc30e7b073bcecf0d6d",
    "cli.py": "b96bbc276d357fe3eb5949c7959d3c15adcd44e54cb6ad0b1351d850b76cc312",
    "engine.py": "8e99120d087073ab36eb199f1e133645961bbb7bea5f19c4f34fa71cfab7ad92",
    "metrics.py": "d1ebd4c54773915c016595ebe43cabc755f5b094d46fb0f207547c6e9d012c04",
    "model.py": "b0b95569827a5b038f38552c1c6b7144212ba42b853c317e6dc9e044fa22d8ee",
    "publishing.py": "445ae3e121f2c9ee0a3b8f803296dbc0b40613ec355f42d1e7e229f33e0fd2d9",
    "visuals.py": "51692a2ae469630a01b3da1e67cc91b30b74204fafc57d7cbb8f7a4cedf347f6"
  },
  "protocol": "Independent ordered FCC start per pressure/preset; sequential temperature plateaus in supplied order. Production-only sampling; per-plateau MSD resets after equilibration.",
  "conditions": [
    {
      "condition": "glycerol_p00_t00",
      "molecule_count": 32,
      "initial_box_nm": 1.8328207768355314,
      "cutoff_nm": 0.6598154796607912,
      "platform": "CPU",
      "seed": 20260925,
      "degrees_of_freedom": 157
    },
    {
      "condition": "glycerol_p00_t01",
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      "initial_box_nm": 1.8328207768355314,
      "cutoff_nm": 0.6598154796607912,
      "platform": "CPU",
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      "degrees_of_freedom": 157
    },
    {
      "condition": "glycerol_p00_t02",
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      "initial_box_nm": 1.8328207768355314,
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      "platform": "CPU",
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    },
    {
      "condition": "glycerol_p00_t03",
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    {
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    {
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  ]
}