{
  "run_id": "interaction_atlas_v2",
  "status": "complete",
  "created_utc": "2026-09-26T02:31:43.565212+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-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",
      "propylene_glycol",
      "formamide",
      "benzyl_alcohol"
    ],
    "temperatures": [
      180.0,
      300.0,
      600.0
    ],
    "pressures": [
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      101.325,
      1000.0
    ],
    "ensemble": "npt",
    "cells": 2,
    "equilibration": 1000,
    "production": 4000,
    "stride": 100,
    "timestep_fs": 0.5,
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    "platform": "CPU",
    "threads": 2,
    "orientation": "multiaxis",
    "potentials": [
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      "lj",
      "coulomb_wca",
      "wca"
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    "boundary": "periodic",
    "density_mode": "reference",
    "density_g_cm3": null,
    "sigma_scale": 1.0,
    "epsilon_scale": 1.0,
    "cutoff_sigma": 2.0,
    "wall_epsilon": 5.0
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  "schema_version": 2,
  "reference_version": "room-temperature-v1",
  "versions": {
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    "numpy": "2.1.3",
    "openmm": "8.6.1"
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      "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
    },
    {
      "name": "propylene_glycol",
      "label": "Propylene glycol-inspired",
      "mass_da": 76.095,
      "dipole_debye": 2.3,
      "sigma_nm": 0.46,
      "epsilon_kj_mol": 5.0,
      "bond_nm": 0.115,
      "charge_e": 0.41638867999999996
    },
    {
      "name": "formamide",
      "label": "Formamide-inspired",
      "mass_da": 45.041,
      "dipole_debye": 3.73,
      "sigma_nm": 0.36,
      "epsilon_kj_mol": 4.5,
      "bond_nm": 0.09,
      "charge_e": 0.8628498757777779
    },
    {
      "name": "benzyl_alcohol",
      "label": "Benzyl alcohol-inspired",
      "mass_da": 108.14,
      "dipole_debye": 1.7,
      "sigma_nm": 0.5,
      "epsilon_kj_mol": 5.5,
      "bond_nm": 0.125,
      "charge_e": 0.2831443024
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  ],
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  "protocol": "Independent ordered FCC start per pressure/preset; sequential temperature plateaus in supplied order. Production-only sampling; per-plateau MSD resets after equilibration.",
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        "note": "Room-temperature anchor; not an exact 300 K / 1 atm measurement."
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        "note": "Room-temperature anchor; not an exact 300 K / 1 atm measurement."
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