Pith Number

pith:56RP77WW

pith:2026:56RP77WW7HVOPQKE2I2KCWBTU2

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Hierarchical Crystal Structure Prediction of Zeolitic Imidazolate Frameworks Using DFT and Machine-Learned Interatomic Potentials

2), (2) Division of Physical Chemistry, (3) School of Metallurgy, 4), (4) University of Southampton (5) School of Engineering, Andrew J. Morris (3), Ivana Brekalo (2), James P. Darby (5), Jordan Dorrell (3, Katarina Lisac (2), Materials, Mihails Arhangelskis (1) ((1) Faculty of Chemistry, Ruder Boskovic Institute, University of Birmingham, University of Cambridge), University of Warsaw, Yizhi Xu (1

Machine-learned potentials allow exhaustive sampling of ZnIm2 crystal packings to recover nearly all known structures and reveal 855 new topologies.

arxiv:2601.05097 v3 · 2026-01-08 · cond-mat.mtrl-sci · cond-mat.other

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Claims

C1strongest claim

With the aid of custom-trained machine-learned interatomic potentials (MLIPs) we have performed a high-throughput sampling of over 3 million randomly-generated crystal packing arrangements and identified 9609 energy minima characterized by 1484 network topologies, including 855 topologies that have not been reported before. All but one experimentally-reported structures of ZnIm2, falling within the search boundaries, were ultimately matched with the predicted structures.

C2weakest assumption

The custom-trained MLIPs faithfully reproduce the DFT energy ordering and relative stabilities across the full range of sampled packings and topologies, and the random generation procedure adequately samples all low-energy configurations within the chosen search boundaries.

C3one line summary

CSP with MLIPs on ZnIm2 yields 9609 minima across 1484 topologies including 855 new ones, recovering nearly all experimental structures within search bounds.

Formal links

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Receipt and verification

First computed	2026-05-18T02:44:31.991473Z
Builder	pith-number-builder-2026-05-17-v1
Signature	Pith Ed25519 (`pith-v1-2026-05`) · public key
Schema	pith-number/v1.0

Canonical hash

efa2fffed6f9eae7c144d234a15833a68a99bde4877754ec7e5e7462d03b3cbd

Aliases

arxiv: 2601.05097 · arxiv_version: 2601.05097v3 · doi: 10.48550/arxiv.2601.05097 · pith_short_12: 56RP77WW7HVO · pith_short_16: 56RP77WW7HVOPQKE · pith_short_8: 56RP77WW

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Verify this Pith Number yourself

curl -sH 'Accept: application/ld+json' https://pith.science/pith/56RP77WW7HVOPQKE2I2KCWBTU2 \
  | 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: efa2fffed6f9eae7c144d234a15833a68a99bde4877754ec7e5e7462d03b3cbd

Canonical record JSON

{
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    "abstract_canon_sha256": "6e9eff8d59413873ebb87befad19dfdd1a0157d55161ae1d1d6be18e49ca93ea",
    "cross_cats_sorted": [
      "cond-mat.other"
    ],
    "license": "http://creativecommons.org/licenses/by/4.0/",
    "primary_cat": "cond-mat.mtrl-sci",
    "submitted_at": "2026-01-08T16:45:02Z",
    "title_canon_sha256": "db0a298ae6c1b932628625d74f6b99f48e6afcb1aaa0c0daae2d70e18e5a2106"
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  "source": {
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    "kind": "arxiv",
    "version": 3
  }
}