{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2017:Y3KS3C3YH22PQJKR56BHTK2HLB","short_pith_number":"pith:Y3KS3C3Y","schema_version":"1.0","canonical_sha256":"c6d52d8b783eb4f82551ef8279ab4758737d239f889c88cce2af3d236a7f0a05","source":{"kind":"arxiv","id":"1706.04606","version":2},"attestation_state":"computed","paper":{"title":"Nudged elastic band calculations accelerated with Gaussian process regression","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.atm-clus","physics.comp-ph","stat.CO","stat.ML"],"primary_cat":"physics.chem-ph","authors_text":"Aki Vehtari, Freyja B. Dagbjartsd\\'ottir, Hannes J\\'onsson, Olli-Pekka Koistinen, Vilhj\\'almur \\'Asgeirsson","submitted_at":"2017-06-14T17:48:49Z","abstract_excerpt":"Minimum energy paths for transitions such as atomic and/or spin rearrangements in thermalized systems are the transition paths of largest statistical weight. Such paths are frequently calculated using the nudged elastic band method, where an initial path is iteratively shifted to the nearest minimum energy path. The computational effort can be large, especially when ab initio or electron density functional calculations are used to evaluate the energy and atomic forces. Here, we show how the number of such evaluations can be reduced by an order of magnitude using a Gaussian process regression a"},"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":"1706.04606","kind":"arxiv","version":2},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"physics.chem-ph","submitted_at":"2017-06-14T17:48:49Z","cross_cats_sorted":["physics.atm-clus","physics.comp-ph","stat.CO","stat.ML"],"title_canon_sha256":"173a79bb8b786be66887d11cd51e6e1e8c372a8d93c63d2c2f9408cac881e015","abstract_canon_sha256":"fb34c27bbd9f1d324b82485430935401ded612f127f3cb1f7f2ef5b344f08b31"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T00:34:37.074603Z","signature_b64":"/ZfI/RtVhxeJ1k5qkeyIqZ9xyWU/naAwgynS6oNRWFvyGvxCHDVImZiDGRTLPWI9VGXTf3Iyb6NIaavhXYUWAg==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"c6d52d8b783eb4f82551ef8279ab4758737d239f889c88cce2af3d236a7f0a05","last_reissued_at":"2026-05-18T00:34:37.074211Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T00:34:37.074211Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"Nudged elastic band calculations accelerated with Gaussian process regression","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["physics.atm-clus","physics.comp-ph","stat.CO","stat.ML"],"primary_cat":"physics.chem-ph","authors_text":"Aki Vehtari, Freyja B. Dagbjartsd\\'ottir, Hannes J\\'onsson, Olli-Pekka Koistinen, Vilhj\\'almur \\'Asgeirsson","submitted_at":"2017-06-14T17:48:49Z","abstract_excerpt":"Minimum energy paths for transitions such as atomic and/or spin rearrangements in thermalized systems are the transition paths of largest statistical weight. Such paths are frequently calculated using the nudged elastic band method, where an initial path is iteratively shifted to the nearest minimum energy path. The computational effort can be large, especially when ab initio or electron density functional calculations are used to evaluate the energy and atomic forces. Here, we show how the number of such evaluations can be reduced by an order of magnitude using a Gaussian process regression a"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1706.04606","kind":"arxiv","version":2},"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":"1706.04606","created_at":"2026-05-18T00:34:37.074274+00:00"},{"alias_kind":"arxiv_version","alias_value":"1706.04606v2","created_at":"2026-05-18T00:34:37.074274+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1706.04606","created_at":"2026-05-18T00:34:37.074274+00:00"},{"alias_kind":"pith_short_12","alias_value":"Y3KS3C3YH22P","created_at":"2026-05-18T12:31:56.362134+00:00"},{"alias_kind":"pith_short_16","alias_value":"Y3KS3C3YH22PQJKR","created_at":"2026-05-18T12:31:56.362134+00:00"},{"alias_kind":"pith_short_8","alias_value":"Y3KS3C3Y","created_at":"2026-05-18T12:31:56.362134+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/Y3KS3C3YH22PQJKR56BHTK2HLB","json":"https://pith.science/pith/Y3KS3C3YH22PQJKR56BHTK2HLB.json","graph_json":"https://pith.science/api/pith-number/Y3KS3C3YH22PQJKR56BHTK2HLB/graph.json","events_json":"https://pith.science/api/pith-number/Y3KS3C3YH22PQJKR56BHTK2HLB/events.json","paper":"https://pith.science/paper/Y3KS3C3Y"},"agent_actions":{"view_html":"https://pith.science/pith/Y3KS3C3YH22PQJKR56BHTK2HLB","download_json":"https://pith.science/pith/Y3KS3C3YH22PQJKR56BHTK2HLB.json","view_paper":"https://pith.science/paper/Y3KS3C3Y","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=1706.04606&json=true","fetch_graph":"https://pith.science/api/pith-number/Y3KS3C3YH22PQJKR56BHTK2HLB/graph.json","fetch_events":"https://pith.science/api/pith-number/Y3KS3C3YH22PQJKR56BHTK2HLB/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/Y3KS3C3YH22PQJKR56BHTK2HLB/action/timestamp_anchor","attest_storage":"https://pith.science/pith/Y3KS3C3YH22PQJKR56BHTK2HLB/action/storage_attestation","attest_author":"https://pith.science/pith/Y3KS3C3YH22PQJKR56BHTK2HLB/action/author_attestation","sign_citation":"https://pith.science/pith/Y3KS3C3YH22PQJKR56BHTK2HLB/action/citation_signature","submit_replication":"https://pith.science/pith/Y3KS3C3YH22PQJKR56BHTK2HLB/action/replication_record"}},"created_at":"2026-05-18T00:34:37.074274+00:00","updated_at":"2026-05-18T00:34:37.074274+00:00"}