{"bundle_type":"pith_open_graph_bundle","bundle_version":"1.0","pith_number":"pith:2026:56RP77WW7HVOPQKE2I2KCWBTU2","short_pith_number":"pith:56RP77WW","canonical_record":{"source":{"id":"2601.05097","kind":"arxiv","version":3},"metadata":{"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-01-08T16:45:02Z","cross_cats_sorted":["cond-mat.other"],"title_canon_sha256":"db0a298ae6c1b932628625d74f6b99f48e6afcb1aaa0c0daae2d70e18e5a2106","abstract_canon_sha256":"6e9eff8d59413873ebb87befad19dfdd1a0157d55161ae1d1d6be18e49ca93ea"},"schema_version":"1.0"},"canonical_sha256":"efa2fffed6f9eae7c144d234a15833a68a99bde4877754ec7e5e7462d03b3cbd","source":{"kind":"arxiv","id":"2601.05097","version":3},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2601.05097","created_at":"2026-05-18T02:44:31Z"},{"alias_kind":"arxiv_version","alias_value":"2601.05097v3","created_at":"2026-05-18T02:44:31Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2601.05097","created_at":"2026-05-18T02:44:31Z"},{"alias_kind":"pith_short_12","alias_value":"56RP77WW7HVO","created_at":"2026-05-18T12:33:37Z"},{"alias_kind":"pith_short_16","alias_value":"56RP77WW7HVOPQKE","created_at":"2026-05-18T12:33:37Z"},{"alias_kind":"pith_short_8","alias_value":"56RP77WW","created_at":"2026-05-18T12:33:37Z"}],"events":[{"event_type":"record_created","subject_pith_number":"pith:2026:56RP77WW7HVOPQKE2I2KCWBTU2","target":"record","payload":{"canonical_record":{"source":{"id":"2601.05097","kind":"arxiv","version":3},"metadata":{"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-01-08T16:45:02Z","cross_cats_sorted":["cond-mat.other"],"title_canon_sha256":"db0a298ae6c1b932628625d74f6b99f48e6afcb1aaa0c0daae2d70e18e5a2106","abstract_canon_sha256":"6e9eff8d59413873ebb87befad19dfdd1a0157d55161ae1d1d6be18e49ca93ea"},"schema_version":"1.0"},"canonical_sha256":"efa2fffed6f9eae7c144d234a15833a68a99bde4877754ec7e5e7462d03b3cbd","receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T02:44:31.991923Z","signature_b64":"STOl3LOsBfJeVcpwoM/uNomBn9p/de6IpoJVe2+eELsLH+GMQVX9DLG9kBWI16Fk4/07lPI7jjtXjedXh81iBA==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"efa2fffed6f9eae7c144d234a15833a68a99bde4877754ec7e5e7462d03b3cbd","last_reissued_at":"2026-05-18T02:44:31.991473Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T02:44:31.991473Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"source_kind":"arxiv","source_id":"2601.05097","source_version":3,"attestation_state":"computed"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-05-18T02:44:31Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"qkVFw6xnHLcw0eKi5zDYeeFdJ4YC777NDvcJ5jnU1r89gprR73q/3wUDUcATu+AwImFO7BVG/akbTl0brR1qBA==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-05-24T20:25:14.339050Z"},"content_sha256":"17c8a7d453e06eddf81a6f2b8b573750595f7f38c6affcc880f1e11b00835ca5","schema_version":"1.0","event_id":"sha256:17c8a7d453e06eddf81a6f2b8b573750595f7f38c6affcc880f1e11b00835ca5"},{"event_type":"graph_snapshot","subject_pith_number":"pith:2026:56RP77WW7HVOPQKE2I2KCWBTU2","target":"graph","payload":{"graph_snapshot":{"paper":{"title":"Hierarchical Crystal Structure Prediction of Zeolitic Imidazolate Frameworks Using DFT and Machine-Learned Interatomic Potentials","license":"http://creativecommons.org/licenses/by/4.0/","headline":"Machine-learned potentials allow exhaustive sampling of ZnIm2 crystal packings to recover nearly all known structures and reveal 855 new topologies.","cross_cats":["cond-mat.other"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"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","submitted_at":"2026-01-08T16:45:02Z","abstract_excerpt":"Crystal structure prediction (CSP) is emerging as a powerful method for the computational design of metal-organic frameworks (MOFs). In this article we employ CSP to perform high-throughput exploration of the crystal energy landscape of zinc imidazolate (ZnIm2). As the most polymorphic member of the zeolitic imidazolate framework (ZIF) family, ZnIm2 has at least 24 reported structural and topological forms, and new polymorphs still being regularly discovered. With the aid of custom-trained machine-learned interatomic potentials (MLIPs) we have performed a high-throughput sampling of over 3 mil"},"claims":{"count":4,"items":[{"kind":"strongest_claim","text":"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.","source":"verdict.strongest_claim","status":"machine_extracted","claim_id":"C1","attestation":"unclaimed"},{"kind":"weakest_assumption","text":"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.","source":"verdict.weakest_assumption","status":"machine_extracted","claim_id":"C2","attestation":"unclaimed"},{"kind":"one_line_summary","text":"CSP with MLIPs on ZnIm2 yields 9609 minima across 1484 topologies including 855 new ones, recovering nearly all experimental structures within search bounds.","source":"verdict.one_line_summary","status":"machine_extracted","claim_id":"C3","attestation":"unclaimed"},{"kind":"headline","text":"Machine-learned potentials allow exhaustive sampling of ZnIm2 crystal packings to recover nearly all known structures and reveal 855 new topologies.","source":"verdict.pith_extraction.headline","status":"machine_extracted","claim_id":"C4","attestation":"unclaimed"}],"snapshot_sha256":"7b7b31dbede52adb084f0ce6a5122ac1c7587581c77f9f2fd6fd021c7a5ffad6"},"source":{"id":"2601.05097","kind":"arxiv","version":3},"verdict":{"id":"3fb7580f-9a7e-4826-bb1f-cfb47c91ea29","model_set":{"reader":"grok-4.3"},"created_at":"2026-05-16T15:54:03.455656Z","strongest_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.","one_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.","pipeline_version":"pith-pipeline@v0.9.0","weakest_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.","pith_extraction_headline":"Machine-learned potentials allow exhaustive sampling of ZnIm2 crystal packings to recover nearly all known structures and reveal 855 new topologies."},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":2,"snapshot_sha256":"ca46451933d063a63cf6813d30f8ec1a9698ab440806c7d472943873a0bfeab2"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"},"verdict_id":"3fb7580f-9a7e-4826-bb1f-cfb47c91ea29"},"signer":{"signer_id":"pith.science","signer_type":"pith_registry","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"created_at":"2026-05-18T02:44:31Z","supersedes":[],"prev_event":null,"signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"q4yasto2w2ZhiPiPcvSruXBPE18zPCRBaLp23M0CpooJIZrrareFQkWdjR1i+2KXMH36MpZCSJqh797t0gOjAQ==","signed_message":"open_graph_event_sha256_bytes","signed_at":"2026-05-24T20:25:14.340011Z"},"content_sha256":"2e1be222bb31b504b369aa54f2afd823107262f4647cf2ae994e7c48900854de","schema_version":"1.0","event_id":"sha256:2e1be222bb31b504b369aa54f2afd823107262f4647cf2ae994e7c48900854de"}],"timestamp_proofs":[],"mirror_hints":[{"mirror_type":"https","name":"Pith Resolver","base_url":"https://pith.science","bundle_url":"https://pith.science/pith/56RP77WW7HVOPQKE2I2KCWBTU2/bundle.json","state_url":"https://pith.science/pith/56RP77WW7HVOPQKE2I2KCWBTU2/state.json","well_known_bundle_url":"https://pith.science/.well-known/pith/56RP77WW7HVOPQKE2I2KCWBTU2/bundle.json","status":"primary"}],"public_keys":[{"key_id":"pith-v1-2026-05","algorithm":"ed25519","format":"raw","public_key_b64":"stVStoiQhXFxp4s2pdzPNoqVNBMojDU/fJ2db5S3CbM=","public_key_hex":"b2d552b68890857171a78b36a5dccf368a953413288c353f7c9d9d6f94b709b3","fingerprint_sha256_b32_first128bits":"RVFV5Z2OI2J3ZUO7ERDEBCYNKS","fingerprint_sha256_hex":"8d4b5ee74e4693bcd1df2446408b0d54","rotates_at":null,"url":"https://pith.science/pith-signing-key.json","notes":"Pith uses this Ed25519 key to sign canonical record SHA-256 digests. Verify with: ed25519_verify(public_key, message=canonical_sha256_bytes, signature=base64decode(signature_b64))."}],"merge_version":"pith-open-graph-merge-v1","built_at":"2026-05-24T20:25:14Z","links":{"resolver":"https://pith.science/pith/56RP77WW7HVOPQKE2I2KCWBTU2","bundle":"https://pith.science/pith/56RP77WW7HVOPQKE2I2KCWBTU2/bundle.json","state":"https://pith.science/pith/56RP77WW7HVOPQKE2I2KCWBTU2/state.json","well_known_bundle":"https://pith.science/.well-known/pith/56RP77WW7HVOPQKE2I2KCWBTU2/bundle.json"},"state":{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2026:56RP77WW7HVOPQKE2I2KCWBTU2","merge_version":"pith-open-graph-merge-v1","event_count":2,"valid_event_count":2,"invalid_event_count":0,"equivocation_count":0,"current":{"canonical_record":{"metadata":{"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"},"schema_version":"1.0","source":{"id":"2601.05097","kind":"arxiv","version":3}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2601.05097","created_at":"2026-05-18T02:44:31Z"},{"alias_kind":"arxiv_version","alias_value":"2601.05097v3","created_at":"2026-05-18T02:44:31Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2601.05097","created_at":"2026-05-18T02:44:31Z"},{"alias_kind":"pith_short_12","alias_value":"56RP77WW7HVO","created_at":"2026-05-18T12:33:37Z"},{"alias_kind":"pith_short_16","alias_value":"56RP77WW7HVOPQKE","created_at":"2026-05-18T12:33:37Z"},{"alias_kind":"pith_short_8","alias_value":"56RP77WW","created_at":"2026-05-18T12:33:37Z"}],"graph_snapshots":[{"event_id":"sha256:2e1be222bb31b504b369aa54f2afd823107262f4647cf2ae994e7c48900854de","target":"graph","created_at":"2026-05-18T02:44:31Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"graph_snapshot":{"author_claims":{"count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","strong_count":0},"builder_version":"pith-number-builder-2026-05-17-v1","claims":{"count":4,"items":[{"attestation":"unclaimed","claim_id":"C1","kind":"strongest_claim","source":"verdict.strongest_claim","status":"machine_extracted","text":"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."},{"attestation":"unclaimed","claim_id":"C2","kind":"weakest_assumption","source":"verdict.weakest_assumption","status":"machine_extracted","text":"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."},{"attestation":"unclaimed","claim_id":"C3","kind":"one_line_summary","source":"verdict.one_line_summary","status":"machine_extracted","text":"CSP with MLIPs on ZnIm2 yields 9609 minima across 1484 topologies including 855 new ones, recovering nearly all experimental structures within search bounds."},{"attestation":"unclaimed","claim_id":"C4","kind":"headline","source":"verdict.pith_extraction.headline","status":"machine_extracted","text":"Machine-learned potentials allow exhaustive sampling of ZnIm2 crystal packings to recover nearly all known structures and reveal 855 new topologies."}],"snapshot_sha256":"7b7b31dbede52adb084f0ce6a5122ac1c7587581c77f9f2fd6fd021c7a5ffad6"},"formal_canon":{"evidence_count":2,"snapshot_sha256":"ca46451933d063a63cf6813d30f8ec1a9698ab440806c7d472943873a0bfeab2"},"paper":{"abstract_excerpt":"Crystal structure prediction (CSP) is emerging as a powerful method for the computational design of metal-organic frameworks (MOFs). In this article we employ CSP to perform high-throughput exploration of the crystal energy landscape of zinc imidazolate (ZnIm2). As the most polymorphic member of the zeolitic imidazolate framework (ZIF) family, ZnIm2 has at least 24 reported structural and topological forms, and new polymorphs still being regularly discovered. With the aid of custom-trained machine-learned interatomic potentials (MLIPs) we have performed a high-throughput sampling of over 3 mil","authors_text":"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","cross_cats":["cond-mat.other"],"headline":"Machine-learned potentials allow exhaustive sampling of ZnIm2 crystal packings to recover nearly all known structures and reveal 855 new topologies.","license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2026-01-08T16:45:02Z","title":"Hierarchical Crystal Structure Prediction of Zeolitic Imidazolate Frameworks Using DFT and Machine-Learned Interatomic Potentials"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2601.05097","kind":"arxiv","version":3},"verdict":{"created_at":"2026-05-16T15:54:03.455656Z","id":"3fb7580f-9a7e-4826-bb1f-cfb47c91ea29","model_set":{"reader":"grok-4.3"},"one_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.","pipeline_version":"pith-pipeline@v0.9.0","pith_extraction_headline":"Machine-learned potentials allow exhaustive sampling of ZnIm2 crystal packings to recover nearly all known structures and reveal 855 new topologies.","strongest_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.","weakest_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."}},"verdict_id":"3fb7580f-9a7e-4826-bb1f-cfb47c91ea29"}}],"author_attestations":[],"timestamp_anchors":[],"storage_attestations":[],"citation_signatures":[],"replication_records":[],"corrections":[],"mirror_hints":[],"record_created":{"event_id":"sha256:17c8a7d453e06eddf81a6f2b8b573750595f7f38c6affcc880f1e11b00835ca5","target":"record","created_at":"2026-05-18T02:44:31Z","signer":{"key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signer_id":"pith.science","signer_type":"pith_registry"},"payload":{"attestation_state":"computed","canonical_record":{"metadata":{"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"},"schema_version":"1.0","source":{"id":"2601.05097","kind":"arxiv","version":3}},"canonical_sha256":"efa2fffed6f9eae7c144d234a15833a68a99bde4877754ec7e5e7462d03b3cbd","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"efa2fffed6f9eae7c144d234a15833a68a99bde4877754ec7e5e7462d03b3cbd","first_computed_at":"2026-05-18T02:44:31.991473Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-05-18T02:44:31.991473Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"STOl3LOsBfJeVcpwoM/uNomBn9p/de6IpoJVe2+eELsLH+GMQVX9DLG9kBWI16Fk4/07lPI7jjtXjedXh81iBA==","signature_status":"signed_v1","signed_at":"2026-05-18T02:44:31.991923Z","signed_message":"canonical_sha256_bytes"},"source_id":"2601.05097","source_kind":"arxiv","source_version":3}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:17c8a7d453e06eddf81a6f2b8b573750595f7f38c6affcc880f1e11b00835ca5","sha256:2e1be222bb31b504b369aa54f2afd823107262f4647cf2ae994e7c48900854de"],"state_sha256":"623822c963b69a6d44683076c60c4effb67d05b294ff27e877432dba784efe4e"},"bundle_signature":{"signature_status":"signed_v1","algorithm":"ed25519","key_id":"pith-v1-2026-05","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","signature_b64":"q8Yns5qF3o57CQf4XqRpu+6t9/NKmBKCKrDOApNrUA9AThGBd9318V5vlhNU/ovJSskpO+xLs9iwi3YsgsiaDw==","signed_message":"bundle_sha256_bytes","signed_at":"2026-05-24T20:25:14.344383Z","bundle_sha256":"e4981b0b92870145c518bee93a46173f2d9a36a1922f235c8464b5f01117167f"}}