{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2026:MOT4FLV4TMOMTFKGICH3EFURFN","short_pith_number":"pith:MOT4FLV4","schema_version":"1.0","canonical_sha256":"63a7c2aebc9b1cc99546408fb216912b66862cee296f96cad47c3bcafd7f0ea4","source":{"kind":"arxiv","id":"2605.14973","version":1},"attestation_state":"computed","paper":{"title":"THEMol dataset: Torsion, Hessian, and Energy of Molecules","license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Ailun Wang, Dongfei Liu, Jiashu Liang, Qiming Sun, Shiqian Tan, Siyuan Liu, Tianze Zheng, Wen Yan, Xiaojie Wu, Xingyuan Xu, Xu Han, Yuanheng Wang, Yu Liu, Yu Xia, Zhichen Pu, Zhi Wang","submitted_at":"2026-05-14T15:37:42Z","abstract_excerpt":"We present THEMol (Torsion, Hessian, Energy of Molecules), a massive open-source collection of quantum mechanical properties tailored for closed-shell organic molecules, with up to 50 heavy atoms. THEMol includes a Hessian subset with more than 3 million relaxed geometries with Hessian matrices, a TorsionScan subset with nearly 100 million constrained relaxed geometries with energies and forces, and relaxation-trajectory subsets (HessianRelax and TorsionScanRelax) that together comprise about 3 billion DFT calculations. The chemical space sampling is comprehensive, spanning twelve essential el"},"verification_status":{"content_addressed":true,"pith_receipt":true,"author_attested":false,"weak_author_claims":0,"strong_author_claims":0,"externally_anchored":false,"storage_verified":false,"citation_signatures":0,"replication_records":0,"graph_snapshot":true,"references_resolved":false,"formal_links_present":false},"canonical_record":{"source":{"id":"2605.14973","kind":"arxiv","version":1},"metadata":{"license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","primary_cat":"physics.chem-ph","submitted_at":"2026-05-14T15:37:42Z","cross_cats_sorted":[],"title_canon_sha256":"ef6f3d3c4962b280e0ef916363b6f6b586e5ba132ccddeb36eac4e7eb79f6ffd","abstract_canon_sha256":"9b4d1f045a0b1f0cb27dcd226a0c53c772f4aac1f7d7315a71eed76113af80d4"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-17T23:38:55.173295Z","signature_b64":"AP4+jy539NxkHolSG7JOi3Mwh9O+ezJ3Chou97aUq1S2PfieNE7qprLT7kmnVbVn71LC8JuvkzjPpGr5WY7DCg==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"63a7c2aebc9b1cc99546408fb216912b66862cee296f96cad47c3bcafd7f0ea4","last_reissued_at":"2026-05-17T23:38:55.172691Z","signature_status":"signed_v1","first_computed_at":"2026-05-17T23:38:55.172691Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"THEMol dataset: Torsion, Hessian, and Energy of Molecules","license":"http://creativecommons.org/licenses/by-nc-sa/4.0/","headline":"","cross_cats":[],"primary_cat":"physics.chem-ph","authors_text":"Ailun Wang, Dongfei Liu, Jiashu Liang, Qiming Sun, Shiqian Tan, Siyuan Liu, Tianze Zheng, Wen Yan, Xiaojie Wu, Xingyuan Xu, Xu Han, Yuanheng Wang, Yu Liu, Yu Xia, Zhichen Pu, Zhi Wang","submitted_at":"2026-05-14T15:37:42Z","abstract_excerpt":"We present THEMol (Torsion, Hessian, Energy of Molecules), a massive open-source collection of quantum mechanical properties tailored for closed-shell organic molecules, with up to 50 heavy atoms. THEMol includes a Hessian subset with more than 3 million relaxed geometries with Hessian matrices, a TorsionScan subset with nearly 100 million constrained relaxed geometries with energies and forces, and relaxation-trajectory subsets (HessianRelax and TorsionScanRelax) that together comprise about 3 billion DFT calculations. The chemical space sampling is comprehensive, spanning twelve essential el"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2605.14973","kind":"arxiv","version":1},"verdict":{"id":null,"model_set":{},"created_at":null,"strongest_claim":"","one_line_summary":"","pipeline_version":null,"weakest_assumption":"","pith_extraction_headline":""},"references":{"count":0,"sample":[],"resolved_work":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57","internal_anchors":0},"formal_canon":{"evidence_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"author_claims":{"count":0,"strong_count":0,"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"builder_version":"pith-number-builder-2026-05-17-v1"},"aliases":[{"alias_kind":"arxiv","alias_value":"2605.14973","created_at":"2026-05-17T23:38:55.172779+00:00"},{"alias_kind":"arxiv_version","alias_value":"2605.14973v1","created_at":"2026-05-17T23:38:55.172779+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2605.14973","created_at":"2026-05-17T23:38:55.172779+00:00"},{"alias_kind":"pith_short_12","alias_value":"MOT4FLV4TMOM","created_at":"2026-05-18T12:33:37.589309+00:00"},{"alias_kind":"pith_short_16","alias_value":"MOT4FLV4TMOMTFKG","created_at":"2026-05-18T12:33:37.589309+00:00"},{"alias_kind":"pith_short_8","alias_value":"MOT4FLV4","created_at":"2026-05-18T12:33:37.589309+00:00"}],"events":[],"event_summary":{},"paper_claims":[],"inbound_citations":{"count":0,"internal_anchor_count":0,"sample":[]},"formal_canon":{"evidence_count":0,"sample":[],"anchors":[]},"links":{"html":"https://pith.science/pith/MOT4FLV4TMOMTFKGICH3EFURFN","json":"https://pith.science/pith/MOT4FLV4TMOMTFKGICH3EFURFN.json","graph_json":"https://pith.science/api/pith-number/MOT4FLV4TMOMTFKGICH3EFURFN/graph.json","events_json":"https://pith.science/api/pith-number/MOT4FLV4TMOMTFKGICH3EFURFN/events.json","paper":"https://pith.science/paper/MOT4FLV4"},"agent_actions":{"view_html":"https://pith.science/pith/MOT4FLV4TMOMTFKGICH3EFURFN","download_json":"https://pith.science/pith/MOT4FLV4TMOMTFKGICH3EFURFN.json","view_paper":"https://pith.science/paper/MOT4FLV4","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=2605.14973&json=true","fetch_graph":"https://pith.science/api/pith-number/MOT4FLV4TMOMTFKGICH3EFURFN/graph.json","fetch_events":"https://pith.science/api/pith-number/MOT4FLV4TMOMTFKGICH3EFURFN/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/MOT4FLV4TMOMTFKGICH3EFURFN/action/timestamp_anchor","attest_storage":"https://pith.science/pith/MOT4FLV4TMOMTFKGICH3EFURFN/action/storage_attestation","attest_author":"https://pith.science/pith/MOT4FLV4TMOMTFKGICH3EFURFN/action/author_attestation","sign_citation":"https://pith.science/pith/MOT4FLV4TMOMTFKGICH3EFURFN/action/citation_signature","submit_replication":"https://pith.science/pith/MOT4FLV4TMOMTFKGICH3EFURFN/action/replication_record"}},"created_at":"2026-05-17T23:38:55.172779+00:00","updated_at":"2026-05-17T23:38:55.172779+00:00"}