{"state_type":"pith_open_graph_state","state_version":"1.0","pith_number":"pith:2025:2WQYDHFTPQJPVY3CRGONKWJCV7","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":"f8cc22de3850106a2298693c3e421b5ae849339cb4f4e392c56d714923091bbe","cross_cats_sorted":[],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2025-04-23T18:13:26Z","title_canon_sha256":"bc6a7df9e050c2edb12f0b9a8ebf2641ac80c28a4795408eb899953c9637641a"},"schema_version":"1.0","source":{"id":"2504.17027","kind":"arxiv","version":1}},"source_aliases":[{"alias_kind":"arxiv","alias_value":"2504.17027","created_at":"2026-07-05T10:53:20Z"},{"alias_kind":"arxiv_version","alias_value":"2504.17027v1","created_at":"2026-07-05T10:53:20Z"},{"alias_kind":"doi","alias_value":"10.48550/arxiv.2504.17027","created_at":"2026-07-05T10:53:20Z"},{"alias_kind":"pith_short_12","alias_value":"2WQYDHFTPQJP","created_at":"2026-07-05T10:53:20Z"},{"alias_kind":"pith_short_16","alias_value":"2WQYDHFTPQJPVY3C","created_at":"2026-07-05T10:53:20Z"},{"alias_kind":"pith_short_8","alias_value":"2WQYDHFT","created_at":"2026-07-05T10:53:20Z"}],"graph_snapshots":[{"event_id":"sha256:f6815791b1911991d2111802fc1763d852086241bc48a6af08625a8ec4a29e96","target":"graph","created_at":"2026-07-05T10:53:20Z","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/2504.17027/integrity.json","findings":[],"snapshot_sha256":"c28c3603d3b5d939e8dc4c7e95fa8dfce3d595e45f758748cecf8e644a296938","summary":{"advisory":0,"by_detector":{},"critical":0,"informational":0}},"paper":{"abstract_excerpt":"The Helmholtz energy is a key thermodynamic quantity representing available energy to do work at a constant temperature and volume. Despite a well-established methodology from first-principles calculations, a comprehensive tool and database are still lacking. To address this gap, we developed an open-source Density Functional Theory Tool Kit (DFTTK), which automates first-principles thermodynamics using the quasiharmonic approximation (QHA) for Helmholtz energy predictions. This Python-based package provides a solution for automating the calculation and analysis of various contributions to Hel","authors_text":"Axel van de Walle, Luke Allen Myers, Nigel Lee En Hew, Shun-Li Shang, Zi-Kui Liu","cross_cats":[],"headline":"","license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2025-04-23T18:13:26Z","title":"Density Functional Theory ToolKit (DFTTK) to Automate First-Principles Thermodynamics via the Quasiharmonic Approximation"},"references":{"count":0,"internal_anchors":0,"resolved_work":0,"sample":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2504.17027","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:dd6ece67b8bd03b054ab877f3bd4ad63b66dc0d7f94b4ef00fd4e5ddd7341eb3","target":"record","created_at":"2026-07-05T10:53:20Z","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":"f8cc22de3850106a2298693c3e421b5ae849339cb4f4e392c56d714923091bbe","cross_cats_sorted":[],"license":"http://creativecommons.org/licenses/by/4.0/","primary_cat":"cond-mat.mtrl-sci","submitted_at":"2025-04-23T18:13:26Z","title_canon_sha256":"bc6a7df9e050c2edb12f0b9a8ebf2641ac80c28a4795408eb899953c9637641a"},"schema_version":"1.0","source":{"id":"2504.17027","kind":"arxiv","version":1}},"canonical_sha256":"d5a1819cb37c12fae362899cd55922afca8e1190642a3cd9a23a5aa4d4f264fd","receipt":{"algorithm":"ed25519","builder_version":"pith-number-builder-2026-05-17-v1","canonical_sha256":"d5a1819cb37c12fae362899cd55922afca8e1190642a3cd9a23a5aa4d4f264fd","first_computed_at":"2026-07-05T10:53:20.838926Z","key_id":"pith-v1-2026-05","kind":"pith_receipt","last_reissued_at":"2026-07-05T10:53:20.838926Z","public_key_fingerprint":"8d4b5ee74e4693bcd1df2446408b0d54","receipt_version":"0.3","signature_b64":"e1qt8erLqmuOFbMIbL2h6M4fDVuWNNAgHPsheCE15nLYE09uYtiaCcAXZ/O93Omg2+zlk3KR7stHWmROE5ZqCQ==","signature_status":"signed_v1","signed_at":"2026-07-05T10:53:20.839497Z","signed_message":"canonical_sha256_bytes"},"source_id":"2504.17027","source_kind":"arxiv","source_version":1}}},"equivocations":[],"invalid_events":[],"applied_event_ids":["sha256:dd6ece67b8bd03b054ab877f3bd4ad63b66dc0d7f94b4ef00fd4e5ddd7341eb3","sha256:f6815791b1911991d2111802fc1763d852086241bc48a6af08625a8ec4a29e96"],"state_sha256":"c62978aae6add86cb6c291f7547dfc6674dbc5a9930506ed0d62f15b4ecd0578"}