{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2022:OZ4MCFLLDWQIG2ZLXEMPTO7JR2","short_pith_number":"pith:OZ4MCFLL","schema_version":"1.0","canonical_sha256":"7678c1156b1da0836b2bb918f9bbe98e96299004aaab119a8dac99d119f4e2e4","source":{"kind":"arxiv","id":"2211.09399","version":1},"attestation_state":"computed","paper":{"title":"Structural Feature in Dynamical Processes Accelerated Transition State Calculations","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Guangfu Luo, Guoyuan Liu, Hongsheng Cai, Peiqi Qiu","submitted_at":"2022-11-17T08:14:00Z","abstract_excerpt":"Minimum energy path (MEP) search is a vital but often very time-consuming method to predict the transition states of versatile dynamic processes in chemistry, physics, and materials science. In this study, we reveal that the chemical bond lengths in the MEP structures, including those directly involved in the dynamical processes, largely resemble those in the stable initial and final states. Based on this discovery, we propose an adaptive semi-rigid body approximation (ASRBA) to construct a physically reasonable initial guess for the MEP structures, which can be further optimized by the nudged"},"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":"2211.09399","kind":"arxiv","version":1},"metadata":{"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2022-11-17T08:14:00Z","cross_cats_sorted":[],"title_canon_sha256":"ec36a4db8ef7d6c7a26dc931ed1f489fe4fa6ddcccc35283cdbf81ce752ba312","abstract_canon_sha256":"aa86e1f11f181f79863a0caaaa462be63f493907a3f6dc939a72c4dc33687455"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-07-05T06:31:06.897250Z","signature_b64":"LZmSL4kTWBv7i6PP4xxV5+K2rlzH/3u8HRDtE8IMg4M13PCX3Tmxcm0LKXEdVLDmiX3WhlCgXVi5Ps122bwtAA==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"7678c1156b1da0836b2bb918f9bbe98e96299004aaab119a8dac99d119f4e2e4","last_reissued_at":"2026-07-05T06:31:06.896829Z","signature_status":"signed_v1","first_computed_at":"2026-07-05T06:31:06.896829Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"Structural Feature in Dynamical Processes Accelerated Transition State Calculations","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Guangfu Luo, Guoyuan Liu, Hongsheng Cai, Peiqi Qiu","submitted_at":"2022-11-17T08:14:00Z","abstract_excerpt":"Minimum energy path (MEP) search is a vital but often very time-consuming method to predict the transition states of versatile dynamic processes in chemistry, physics, and materials science. In this study, we reveal that the chemical bond lengths in the MEP structures, including those directly involved in the dynamical processes, largely resemble those in the stable initial and final states. Based on this discovery, we propose an adaptive semi-rigid body approximation (ASRBA) to construct a physically reasonable initial guess for the MEP structures, which can be further optimized by the nudged"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2211.09399","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":""},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2211.09399/integrity.json","findings":[],"available":true,"detectors_run":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938"},"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":"2211.09399","created_at":"2026-07-05T06:31:06.896893+00:00"},{"alias_kind":"arxiv_version","alias_value":"2211.09399v1","created_at":"2026-07-05T06:31:06.896893+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2211.09399","created_at":"2026-07-05T06:31:06.896893+00:00"},{"alias_kind":"pith_short_12","alias_value":"OZ4MCFLLDWQI","created_at":"2026-07-05T06:31:06.896893+00:00"},{"alias_kind":"pith_short_16","alias_value":"OZ4MCFLLDWQIG2ZL","created_at":"2026-07-05T06:31:06.896893+00:00"},{"alias_kind":"pith_short_8","alias_value":"OZ4MCFLL","created_at":"2026-07-05T06:31:06.896893+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/OZ4MCFLLDWQIG2ZLXEMPTO7JR2","json":"https://pith.science/pith/OZ4MCFLLDWQIG2ZLXEMPTO7JR2.json","graph_json":"https://pith.science/api/pith-number/OZ4MCFLLDWQIG2ZLXEMPTO7JR2/graph.json","events_json":"https://pith.science/api/pith-number/OZ4MCFLLDWQIG2ZLXEMPTO7JR2/events.json","paper":"https://pith.science/paper/OZ4MCFLL"},"agent_actions":{"view_html":"https://pith.science/pith/OZ4MCFLLDWQIG2ZLXEMPTO7JR2","download_json":"https://pith.science/pith/OZ4MCFLLDWQIG2ZLXEMPTO7JR2.json","view_paper":"https://pith.science/paper/OZ4MCFLL","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=2211.09399&json=true","fetch_graph":"https://pith.science/api/pith-number/OZ4MCFLLDWQIG2ZLXEMPTO7JR2/graph.json","fetch_events":"https://pith.science/api/pith-number/OZ4MCFLLDWQIG2ZLXEMPTO7JR2/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/OZ4MCFLLDWQIG2ZLXEMPTO7JR2/action/timestamp_anchor","attest_storage":"https://pith.science/pith/OZ4MCFLLDWQIG2ZLXEMPTO7JR2/action/storage_attestation","attest_author":"https://pith.science/pith/OZ4MCFLLDWQIG2ZLXEMPTO7JR2/action/author_attestation","sign_citation":"https://pith.science/pith/OZ4MCFLLDWQIG2ZLXEMPTO7JR2/action/citation_signature","submit_replication":"https://pith.science/pith/OZ4MCFLLDWQIG2ZLXEMPTO7JR2/action/replication_record"}},"created_at":"2026-07-05T06:31:06.896893+00:00","updated_at":"2026-07-05T06:31:06.896893+00:00"}