L1 ⚛ L1-307 ⊙ Testnet

Reactive Molecular Dynamics (ReaxFF + Bond Order)

Computational Chemistry · Bond-breaking / forming in MD

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⬇ L1-307.md

# ⚛ L1 Principle — Reactive Molecular Dynamics (ReaxFF + Bond Order) **ID:** `L1-307` · **Status:** ⊙ Testnet (genesis catalog) > **🌐 Domain:** Computational Chemistry — *Bond-breaking / forming in MD* > **🎯 Problem class:** nonlinear inverse · **🧮 Solution space:** reactive trajectory > **📡 Carrier:** none · **🌫 Noise:** thermal langevin > **⚖ Difficulty (δ):** 5 · **⛓ Block:** 41554115 --- ## 🧠 1. Introduction **Reactive Molecular Dynamics (ReaxFF + Bond Order)** is a **nonlinear inverse problem** whose unknown lives in **reactive trajectory** space, within the **Bond-breaking / forming in MD** sub-domain of **Computational Chemistry**. Measurements consist of none via a **bond forming events** sensing mechanism. The forward operator applies, in order: E · bond order operator; E · reaxff operator; time evolution of the state; O · reaction trace operator. Observations are corrupted by Langevin-type thermal fluctuations. Well-posed forward; parameterization transfer limited. ## ⚙ 2. Forward Model Physical chain: **x** → E · bond order → E · reaxff → Time derivative → O · reaction trace → **y** (detector). ``` y = `O.reaction_trace` ∂_t `E.reaxff` `E.bond_order` x ``` **Measurement DAG:** | Primitive | What it does | |---|---| | `E.bond_order` | E · bond order operator | | `E.reaxff` | E · reaxff operator | | `D.time` | Time evolution of the state | | `O.reaction_trace` | O · reaction trace operator | ## 🔬 3. Physics Fingerprint | Property | Value | |---|---| | Domain | Computational Chemistry | | Sub domain | Bond-breaking / forming in MD | | Carrier | none | | Problem class | nonlinear_inverse | | Solution space | reactive_trajectory | | Noise model | thermal_langevin | | Integration axis | time | | Difficulty delta | 5 | | L dag | 3.5 | ## 📡 4. Measurement Model Well-posed forward; parameterization transfer limited. | Metric | Value | |---|---| | Metric | reaction_rate_log_error | | Secondary | product_yield_error | ## 📏 5. Operating Range (Ω) **Center problem class:** `reactive_md` · **Forward operator:** `reactive_md_forward` **Center point:** | Parameter | Unit | Value | |---|---|---| | Ff | — | ReaxFF_2008 | | T k | — | 2000 | | Dt fs | — | 0.1 | | N atoms | — | 1000 | | N steps | — | 1e+06 | **Allowed bounds:** | Parameter | Unit | Range | |---|---|---| | Ff | — | ReaxFF_2008, ReaxFF_CHO, ReaxFF_metal | | T k | — | 300 – 5000 | | Dt fs | — | 0.05 – 0.5 | | N atoms | — | 10 – 1000000.0 | | N steps | — | 10000 – 1000000000.0 | ## 🎯 6. Tolerance (ε) **Center tolerance:** log10(k_rxn) <= 0.1 | Metric | Range | |---|---| | Reaction rate log error | 0.05 – 1.5 | ## ⚖ 7. Hardness Function Hardness scales as **`epsilon_fn`** on **reaction_rate_log_error**, with κ = `400` and δ = `5`. ## 💾 8. Reference Dataset - **primary** · weight 1.0 · IPFS _(not pinned yet)_ ## 9. On-chain Registration - **Chain hash:** `0x989853909bb74ad64fe76ba8589a70665eac2dc33ed62007745045e210ae6137` - **Chain tx hash:** `0x37cbbb34943d2e5b1081a97266ff37cfb350ac25024e55f6a85504d4d9488d2b` - **Chain block:** `41554115` --- ## File Mapping This bundle consists of: `L1-307.md`, `L1-307.json`. | File | Role | How to regenerate | |------|------|-------------------| | `L1-307.md` | Source of truth — edit this | Human or LLM | | `L1-307.json` | Structured metadata for the registry | LLM regenerates from the sections above | **Prompt for your LLM after editing this Markdown:** > Read the attached Markdown. Regenerate the sibling `.json` so every field matches. > Preserve the schema documented in the rows above. > Output each file in its own fenced code block tagged with the filename. > Output only the JSON object. _This Markdown was auto-synthesized from the catalog row for `L1-307`._ _Edit it, regenerate the JSON, and submit at [/submit](/submit) to claim the artifact._

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Read the attached Markdown (L1-307.md).
Regenerate L1-307.json so every field matches the Markdown.
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L2-307-001 Reactive Molecular Dynamics (ReaxFF + Bond Order) Mismatch-Only Spec

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📋 JSON metadata

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  "artifact_id": "L1-307",
  "chain_block": 41554115,
  "chain_hash": "0x989853909bb74ad64fe76ba8589a70665eac2dc33ed62007745045e210ae6137",
  "chain_tx_hash": "0x37cbbb34943d2e5b1081a97266ff37cfb350ac25024e55f6a85504d4d9488d2b",
  "domain": "Computational Chemistry",
  "hardness_fn": {
    "delta": 5,
    "kappa": 400,
    "metric": "reaction_rate_log_error",
    "type": "epsilon_fn"
  },
  "initiator_dataset": [
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      "license_hash": null,
      "name": "primary",
      "weight": 1.0
    }
  ],
  "layer": "L1",
  "observable_profile": {
    "metric": "reaction_rate_log_error",
    "regime": "Well-posed forward; parameterization transfer limited.",
    "secondary": "product_yield_error"
  },
  "physics_fingerprint": {
    "L_DAG": 3.5,
    "carrier": "none",
    "difficulty_delta": 5,
    "domain": "Computational Chemistry",
    "integration_axis": "time",
    "noise_model": "thermal_langevin",
    "primitives": [
      "E.bond_order",
      "E.reaxff",
      "D.time",
      "O.reaction_trace"
    ],
    "problem_class": "nonlinear_inverse",
    "sensing_mechanism": "bond_forming_events",
    "solution_space": "reactive_trajectory",
    "sub_domain": "Bond-breaking / forming in MD",
    "title": "Reactive Molecular Dynamics (ReaxFF + Bond Order)"
  },
  "size_tiers": {
    "allowed_forward_operators": [
      "reactive_md_forward"
    ],
    "allowed_omega_dimensions": [
      "N_atoms",
      "T_K",
      "N_steps",
      "dt_fs",
      "ff"
    ],
    "allowed_problem_classes": [
      "reactive_md"
    ],
    "center_spec": {
      "epsilon_fn_center": "log10(k_rxn) \u003c= 0.1",
      "forward_operator": "reactive_md_forward",
      "input_format": "measurement_only",
      "omega": {
        "N_atoms": 1000,
        "N_steps": 1000000.0,
        "T_K": 2000,
        "dt_fs": 0.1,
        "ff": "ReaxFF_2008"
      },
      "problem_class": "reactive_md"
    },
    "epsilon_bounds": {
      "reaction_rate_log_error": [
        0.05,
        1.5
      ]
    },
    "omega_bounds": {
      "N_atoms": [
        10,
        1000000.0
      ],
      "N_steps": [
        10000,
        1000000000.0
      ],
      "T_K": [
        300,
        5000
      ],
      "dt_fs": [
        0.05,
        0.5
      ],
      "ff": [
        "ReaxFF_2008",
        "ReaxFF_CHO",
        "ReaxFF_metal"
      ]
    }
  },
  "staked_pwm": 0.0,
  "status": "testnet",
  "sub_domain": "Bond-breaking / forming in MD",
  "title": "Reactive Molecular Dynamics (ReaxFF + Bond Order)"
}

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