Pith Number

pith:OJ7PCZRP

pith:2026:OJ7PCZRP6MP7GT2APPK26EE2T7

not attested not anchored not stored refs resolved

Rongzai agent: A Large Language Model-Based Autonomous Assistant for Rietveld Refinement of Neutron Diffraction Data

Bolun Zhang, Dongbo Xiong, Fazhi Qi, Hao Hu, Hao Wang, Hong Wang, Jiajun Zhong, JunRong Zhang, Qingmeng Li, Rong Du, Wenhai Ji, Yiyu Zhang, Yongfeng Zhu, Zhengde Zhang

An LLM-based agent autonomously refines neutron diffraction data and matches or beats human experts on fit quality.

arxiv:2605.13911 v1 · 2026-05-13 · cond-mat.mtrl-sci

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\usepackage{pith}
\pithnumber{OJ7PCZRP6MP7GT2APPK26EE2T7}

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Record completeness

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3 Author claim open · sign in to claim

4 Citations open

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

Evaluation on five representative samples shows that the Rongzai agent achieves lower Rwp values than human specialists on three samples (2.88% vs. 4.42%, 5.06% vs. 5.40%, 7.60% vs. 9.00%), while on the other two samples its results are very close to those of the specialists.

C2weakest assumption

The LLM can autonomously select and execute valid, non-overfitting refinement strategies across diverse samples using only the provided knowledge base and without introducing systematic bias or unphysical parameters.

C3one line summary

An LLM agent automates Rietveld refinement of neutron diffraction data and matches or beats human experts on Rwp fit quality for five test samples.

References

19 extracted · 19 resolved · 0 Pith anchors

[1] Haberl, B., Guthrie, M., Boehler, R.: Advancing neutron diffraction for accurate structural measurement of light elements at megabar pressures13(1), 4741

[2] Pomjakushin, V., Plokhikh, I., White, J., Fujishiro, Y., Kanazawa, N., Tokura, Y., Pomjakushina, E.: Topological magnetic structures in MnGe: Neutron diffraction and symmetry analysis107(2), 024410

[3] Vershinina, T., Samoylova, N.Y., Sumnikov, S., Balagurov, A., Palacheva, V., Golovin, I.: Comparative study of structures and phase transitions in fe-(31-35) at% ga alloys by in situ neutron diffracti

[4] De Wolff, P.: On the determination of unit-cell dimensions from powder diffraction patterns10(9), 590–595

[5] Mighell, A.t., Santoro, A.: Geometrical ambiguities in the indexing of powder patterns8(3), 372–374

Receipt and verification

First computed	2026-05-17T23:39:18.812197Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

727ef1662ff31ff34f407bd5af109a9ff0df9121e3bb09991370181e8be46695

Aliases

arxiv: 2605.13911 · arxiv_version: 2605.13911v1 · doi: 10.48550/arxiv.2605.13911 · pith_short_12: OJ7PCZRP6MP7 · pith_short_16: OJ7PCZRP6MP7GT2A · pith_short_8: OJ7PCZRP

Agent API

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Verify this Pith Number yourself

curl -sH 'Accept: application/ld+json' https://pith.science/pith/OJ7PCZRP6MP7GT2APPK26EE2T7 \
  | 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: 727ef1662ff31ff34f407bd5af109a9ff0df9121e3bb09991370181e8be46695

Canonical record JSON

{
  "metadata": {
    "abstract_canon_sha256": "7c2c220a4790103f05ac70342c59477ef3ba2d0d71bb5ca445b56ef1dee58772",
    "cross_cats_sorted": [],
    "license": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
    "primary_cat": "cond-mat.mtrl-sci",
    "submitted_at": "2026-05-13T08:16:31Z",
    "title_canon_sha256": "b491a993ed44cf1dc4418342a8d5557d54bd740532e5e2d92266c734ffe93fc1"
  },
  "schema_version": "1.0",
  "source": {
    "id": "2605.13911",
    "kind": "arxiv",
    "version": 1
  }
}