{"record_type":"pith_number_record","schema_url":"https://pith.science/schemas/pith-number/v1.json","pith_number":"pith:2017:FRLX6A6NZOTR6ZE4DB2PAOAVLQ","short_pith_number":"pith:FRLX6A6N","schema_version":"1.0","canonical_sha256":"2c577f03cdcba71f649c1874f038155c21e3b192e4afeaf73917a448944fb2a1","source":{"kind":"arxiv","id":"1710.02815","version":1},"attestation_state":"computed","paper":{"title":"Computing the Absolute Gibbs Free Energy in Atomistic Simulations: Applications to Defects in Solids","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.stat-mech"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Bingqing Cheng, Michele Ceriotti","submitted_at":"2017-10-08T09:39:56Z","abstract_excerpt":"The Gibbs free energy is the fundamental thermodynamic potential underlying the relative stability of different states of matter under constant-pressure conditions. However, computing this quantity from atomic-scale simulations is far from trivial. As a consequence, all too often the potential energy of the system is used as a proxy, overlooking entropic and anharmonic effects. Here we discuss a combination of different thermodynamic integration routes to obtain the absolute Gibbs free energy of a solid system starting from a harmonic reference state. This approach enables the direct compariso"},"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":"1710.02815","kind":"arxiv","version":1},"metadata":{"license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2017-10-08T09:39:56Z","cross_cats_sorted":["cond-mat.stat-mech"],"title_canon_sha256":"af9e58698ae5f4b6e13f1305d51096c652e8b381fb473f44f3308a9c5f20a195","abstract_canon_sha256":"864a59bde0564db94cd85ec03f1f61b7fdcfa166df179c19b3dc05654a5b3080"},"schema_version":"1.0"},"receipt":{"kind":"pith_receipt","key_id":"pith-v1-2026-05","algorithm":"ed25519","signed_at":"2026-05-18T00:23:32.699465Z","signature_b64":"5/lvTGuiGHzX2C2/ygxEJ5nlStvBTo/XdBjSOxDrUoJKaQ8PghGidJyb2cdEmT3fl9MdQSSrjP8w0qSqU38XAA==","signed_message":"canonical_sha256_bytes","builder_version":"pith-number-builder-2026-05-17-v1","receipt_version":"0.3","canonical_sha256":"2c577f03cdcba71f649c1874f038155c21e3b192e4afeaf73917a448944fb2a1","last_reissued_at":"2026-05-18T00:23:32.698689Z","signature_status":"signed_v1","first_computed_at":"2026-05-18T00:23:32.698689Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54"},"graph_snapshot":{"paper":{"title":"Computing the Absolute Gibbs Free Energy in Atomistic Simulations: Applications to Defects in Solids","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.stat-mech"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Bingqing Cheng, Michele Ceriotti","submitted_at":"2017-10-08T09:39:56Z","abstract_excerpt":"The Gibbs free energy is the fundamental thermodynamic potential underlying the relative stability of different states of matter under constant-pressure conditions. However, computing this quantity from atomic-scale simulations is far from trivial. As a consequence, all too often the potential energy of the system is used as a proxy, overlooking entropic and anharmonic effects. Here we discuss a combination of different thermodynamic integration routes to obtain the absolute Gibbs free energy of a solid system starting from a harmonic reference state. This approach enables the direct compariso"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1710.02815","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":"1710.02815","created_at":"2026-05-18T00:23:32.698809+00:00"},{"alias_kind":"arxiv_version","alias_value":"1710.02815v1","created_at":"2026-05-18T00:23:32.698809+00:00"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.1710.02815","created_at":"2026-05-18T00:23:32.698809+00:00"},{"alias_kind":"pith_short_12","alias_value":"FRLX6A6NZOTR","created_at":"2026-05-18T12:31:15.632608+00:00"},{"alias_kind":"pith_short_16","alias_value":"FRLX6A6NZOTR6ZE4","created_at":"2026-05-18T12:31:15.632608+00:00"},{"alias_kind":"pith_short_8","alias_value":"FRLX6A6N","created_at":"2026-05-18T12:31:15.632608+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/FRLX6A6NZOTR6ZE4DB2PAOAVLQ","json":"https://pith.science/pith/FRLX6A6NZOTR6ZE4DB2PAOAVLQ.json","graph_json":"https://pith.science/api/pith-number/FRLX6A6NZOTR6ZE4DB2PAOAVLQ/graph.json","events_json":"https://pith.science/api/pith-number/FRLX6A6NZOTR6ZE4DB2PAOAVLQ/events.json","paper":"https://pith.science/paper/FRLX6A6N"},"agent_actions":{"view_html":"https://pith.science/pith/FRLX6A6NZOTR6ZE4DB2PAOAVLQ","download_json":"https://pith.science/pith/FRLX6A6NZOTR6ZE4DB2PAOAVLQ.json","view_paper":"https://pith.science/paper/FRLX6A6N","resolve_alias":"https://pith.science/api/pith-number/resolve?arxiv=1710.02815&json=true","fetch_graph":"https://pith.science/api/pith-number/FRLX6A6NZOTR6ZE4DB2PAOAVLQ/graph.json","fetch_events":"https://pith.science/api/pith-number/FRLX6A6NZOTR6ZE4DB2PAOAVLQ/events.json","actions":{"anchor_timestamp":"https://pith.science/pith/FRLX6A6NZOTR6ZE4DB2PAOAVLQ/action/timestamp_anchor","attest_storage":"https://pith.science/pith/FRLX6A6NZOTR6ZE4DB2PAOAVLQ/action/storage_attestation","attest_author":"https://pith.science/pith/FRLX6A6NZOTR6ZE4DB2PAOAVLQ/action/author_attestation","sign_citation":"https://pith.science/pith/FRLX6A6NZOTR6ZE4DB2PAOAVLQ/action/citation_signature","submit_replication":"https://pith.science/pith/FRLX6A6NZOTR6ZE4DB2PAOAVLQ/action/replication_record"}},"created_at":"2026-05-18T00:23:32.698809+00:00","updated_at":"2026-05-18T00:23:32.698809+00:00"}