Pith Number

pith:FST23ET5

pith:2026:FST23ET5SB26DGAH5OXF36T74M

not attested not anchored not stored refs pending

ChemGraph-XANES: An Agentic Framework for XANES Simulation and Curation

Cong Liu, Jiayi Xu, Luke N. Pretzie, Murat Keceli, Thang Duc Pham, Vitor F. Grizzi

ChemGraph-XANES lets LLM agents orchestrate the full XANES workflow from natural-language requests to HPC execution and curated spectra.

arxiv:2604.16205 v2 · 2026-04-17 · cond-mat.mtrl-sci · cs.AI · physics.chem-ph

Open paper page JSON Open Graph Bundle Merged state Verified badge What is a Pith Number?

Add to your LaTeX paper

\usepackage{pith}
\pithnumber{FST23ET5SB26DGAH5OXF36T74M}

Prints a linked badge after your title and injects PDF metadata. Compiles on arXiv. Learn more · Embed verified badge

Record completeness

1 Bitcoin timestamp

2 Internet Archive

3 Author claim open · sign in to claim

4 Citations open

5 Replications open

✓ Portable graph bundle live · download bundle · merged state

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

ChemGraph-XANES unifies natural-language task specification, structure acquisition, FDMNES input generation, task-parallel execution, spectral normalization, and provenance-aware data curation into a single agentic framework.

C2weakest assumption

That the LLM agents can reliably consult the FDMNES manual and translate user requests into correct tool calls without introducing errors in parameter selection or execution.

C3one line summary

An LLM-orchestrated framework automates the full XANES workflow from natural language to normalized spectra and curated data.

Receipt and verification

First computed	2026-07-03T01:17:20.527387Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

2ca7ad927d9075e19807ebae5dfa7fe331da3f4c0e6d849b193223f97250c946

Aliases

arxiv: 2604.16205 · arxiv_version: 2604.16205v2 · doi: 10.48550/arxiv.2604.16205 · pith_short_12: FST23ET5SB26 · pith_short_16: FST23ET5SB26DGAH · pith_short_8: FST23ET5

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/FST23ET5SB26DGAH5OXF36T74M \
  | 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: 2ca7ad927d9075e19807ebae5dfa7fe331da3f4c0e6d849b193223f97250c946

Canonical record JSON

{
  "metadata": {
    "abstract_canon_sha256": "a3d34f95f48e696c494182f84c1d46e2ef4045fe8759d042c79a6583b2be9794",
    "cross_cats_sorted": [
      "cs.AI",
      "physics.chem-ph"
    ],
    "license": "http://arxiv.org/licenses/nonexclusive-distrib/1.0/",
    "primary_cat": "cond-mat.mtrl-sci",
    "submitted_at": "2026-04-17T16:15:19Z",
    "title_canon_sha256": "8f28a4e5f8ace65330ae09cf34fa41b044ae83d4dcbd3ffbc01891c882a04a77"
  },
  "schema_version": "1.0",
  "source": {
    "id": "2604.16205",
    "kind": "arxiv",
    "version": 2
  }
}