{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2025:H2GS2KJ67BJN2EQILH53LYYAIO","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":"657939cfd9c481f12fced53d4d34059b698c85866e2a498e8a696df2513b6482","cross_cats_sorted":["cond-mat.soft","cond-mat.stat-mech","physics.bio-ph","physics.chem-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.comp-ph","submitted_at":"2025-03-14T20:52:26Z","title_canon_sha256":"8e04b4901d79995df74a0415cfe090c6fb4d1d64ab82ea41b979fa7a2b64689a"},"schema_version":"1.0","source":{"id":"2503.11867","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2503.11867","created_at":"2026-07-05T10:32:01Z"},{"alias_kind":"arxiv_version","alias_value":"2503.11867v1","created_at":"2026-07-05T10:32:01Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2503.11867","created_at":"2026-07-05T10:32:01Z"},{"alias_kind":"pith_short_12","alias_value":"H2GS2KJ67BJN","created_at":"2026-07-05T10:32:01Z"},{"alias_kind":"pith_short_16","alias_value":"H2GS2KJ67BJN2EQI","created_at":"2026-07-05T10:32:01Z"},{"alias_kind":"pith_short_8","alias_value":"H2GS2KJ6","created_at":"2026-07-05T10:32:01Z"}],"graph_snapshots":[{"event_id":"sha256:be24227e0ca901ef42c24b3a30649b30082de40ed9e7d0b54fe62f72a5bc01d1","target":"graph","created_at":"2026-07-05T10:32:01Z","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":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"integrity":{"available":true,"clean":true,"detectors_run":[],"endpoint":"/pith/2503.11867/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"Stimulated by the renewed interest and recent developments in semi-empirical quantum chemical (SQC) methods for noncovalent interactions, we examine the properties of liquid water at ambient conditions by means of molecular dynamics (MD) simulations, both with the conventional NDDO-type (neglect of diatomic differential overlap) methods, e.g. AM1 and PM6, and with DFTB-type (density-functional tight-binding) methods, e.g. DFTB2 and GFN-xTB. Besides the original parameter sets, some specifically reparametrized SQC methods (denoted as AM1-W, PM6-fm, and DFTB2-iBi) targeting various smaller water","authors_text":"Andres Henao, Christian Plessl, Frederik Zysk, Hossam Elgabarty, J\\\"urg Hutter, Sebastian Ehlert, Thomas D. K\\\"uhne, Vahideh Alizadeh, Xin Wu","cross_cats":["cond-mat.soft","cond-mat.stat-mech","physics.bio-ph","physics.chem-ph"],"headline":"","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.comp-ph","submitted_at":"2025-03-14T20:52:26Z","title":"Benchmarking semi-empirical quantum chemical methods on liquid water"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2503.11867","kind":"arxiv","version":1},"verdict":{"created_at":null,"id":null,"model_set":{},"one_line_summary":"","pipeline_version":null,"pith_extraction_headline":"","strongest_claim":"","weakest_assumption":""}},"verdict_id":null}}],"author_attestations":[],"timestamp_anchors":[],"storage_attestations":[],"citation_signatures":[],"replication_records":[],"corrections":[],"mirror_hints":[],"record_created":{"event_id":"sha256:2fbf578e600f5f8995de1955a1ed7e2999425c66feea360530713f57da6a3c57","target":"record","created_at":"2026-07-05T10:32:01Z","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":"657939cfd9c481f12fced53d4d34059b698c85866e2a498e8a696df2513b6482","cross_cats_sorted":["cond-mat.soft","cond-mat.stat-mech","physics.bio-ph","physics.chem-ph"],"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.comp-ph","submitted_at":"2025-03-14T20:52:26Z","title_canon_sha256":"8e04b4901d79995df74a0415cfe090c6fb4d1d64ab82ea41b979fa7a2b64689a"},"schema_version":"1.0","source":{"id":"2503.11867","kind":"arxiv","version":1}},"canonical_sha256":"3e8d2d293ef852dd120859fbb5e30043a7587fd18de8abe6872ed9c970526d57","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"3e8d2d293ef852dd120859fbb5e30043a7587fd18de8abe6872ed9c970526d57","first_computed_at":"2026-07-05T10:32:01.273330Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T10:32:01.273330Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"CbwfVKGVpBAqrHAY/7zmzyuxTF3MAOTOuEeLVbGohyICZiVqtfVPYVx871y1nvf+Wr27+NLiRYc9VI0uT9M+AA==","signature_status":"signed_v1","signed_at":"2026-07-05T10:32:01.273803Z","signed_message":"canonical_sha256_bytes"},"source_id":"2503.11867","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:2fbf578e600f5f8995de1955a1ed7e2999425c66feea360530713f57da6a3c57","sha256:be24227e0ca901ef42c24b3a30649b30082de40ed9e7d0b54fe62f72a5bc01d1"],"state_sha256":"97b657ab972d7bc1bbc0d180644031860309a1690a5ab615d0554dc90a14b6b4"}