Pith Number

pith:WAFK52M5

pith:2026:WAFK52M5OFOQ56CNBCQD5SUFEB

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Reweighting free energy profiles between universal machine learning interatomic potentials for fast consensus building

Daniel Willimetz, Johannes C. B. Dietschreit, Luka\v{s} Grajciar, Miguel Steiner, Rafael G\'omez-Bombarelli, Sauradeep Majumdar, Swagata Roy

A mean energy-gap approximation reweights potential of mean force profiles from one universal MLIP to match target MLIPs even with low phase-space overlap.

arxiv:2605.15630 v1 · 2026-05-15 · physics.chem-ph · cond-mat.stat-mech · cs.LG

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\usepackage{pith}
\pithnumber{WAFK52M5OFOQ56CNBCQD5SUFEB}

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3 Author claim open · sign in to claim

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5 Replications open

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The bundle contains the canonical record plus signed events. A mirror can host it anywhere and recompute the same current state with the deterministic merge algorithm.

Claims

C1strongest claim

a mean energy-gap approximation effectively bypasses statistical collapse, producing a highly stable PMF matching the target PMF. Using this approach, we recover high-fidelity target thermodynamics across multiple DFT reference levels (PBE+D3, PBE-sol, r2SCAN, r2SCAN-D4) at a fraction of the computational cost of full simulations.

C2weakest assumption

The mean energy-gap approximation and associated analytical corrections are assumed to produce accurate matching to target PMFs even when phase-space overlap between source and target MLIPs is critically low, without introducing systematic biases in the recovered free energies for the 601-atom system.

C3one line summary

A reweighting method with mean energy-gap approximation transfers PMFs between MLIPs to recover target reaction and activation free energies at low cost for a 601-atom Li+ transport system across DFT levels.

References

89 extracted · 89 resolved · 0 Pith anchors

[1] Campbell, S. L. and Gear, C. W. The index of general nonlinear D A E S. Numer. M ath. 1995 1995

[2] Slifka, M. K. and Whitton, J. L. Clinical implications of dysregulated cytokine production. J. M ol. M ed. 2000 2000

[3] Erlebach, Andreas and. Nat. Commun. , number =

[4] Jiancheng Yang and Qiang Zhang and Bingbing Ni and Linguo Li and Jinxian Liu and Mengdie Zhou and Qi Tian , booktitle =

[5] Johnson, Alexander Lawrence , number =

Receipt and verification

First computed	2026-05-20T00:01:09.065187Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

b00aaee99d715d0ef84d08a03eca8520522b43e58f784abd047a49b537e71994

Aliases

arxiv: 2605.15630 · arxiv_version: 2605.15630v1 · doi: 10.48550/arxiv.2605.15630 · pith_short_12: WAFK52M5OFOQ · pith_short_16: WAFK52M5OFOQ56CN · pith_short_8: WAFK52M5

Agent API

Resolver JSON Graph JSON Events JSON Schema Signing key

Verify this Pith Number yourself

curl -sH 'Accept: application/ld+json' https://pith.science/pith/WAFK52M5OFOQ56CNBCQD5SUFEB \
  | jq -c '.canonical_record' \
  | python3 -c "import sys,json,hashlib; b=json.dumps(json.loads(sys.stdin.read()), sort_keys=True, separators=(',',':'), ensure_ascii=False).encode(); print(hashlib.sha256(b).hexdigest())"
# expect: b00aaee99d715d0ef84d08a03eca8520522b43e58f784abd047a49b537e71994

Canonical record JSON

{
  "metadata": {
    "abstract_canon_sha256": "1de34bba83046ce2baa3ba7ababdfea778c15f5b8792901d011e4ae2ef79573a",
    "cross_cats_sorted": [
      "cond-mat.stat-mech",
      "cs.LG"
    ],
    "license": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
    "primary_cat": "physics.chem-ph",
    "submitted_at": "2026-05-15T05:30:38Z",
    "title_canon_sha256": "8138c5007c261a65210eef27a64889daa7f6a229a97189c3a51eeda84b4f803f"
  },
  "schema_version": "1.0",
  "source": {
    "id": "2605.15630",
    "kind": "arxiv",
    "version": 1
  }
}