{"paper":{"title":"Local Surrogates for Harmonic Vibrational Entropy in Multilattices","license":"http://creativecommons.org/publicdomain/zero/1.0/","headline":"","cross_cats":[],"primary_cat":"physics.comp-ph","authors_text":"Jiale Linghu, Tina Torabi, Yangshuai Wang","submitted_at":"2026-05-26T06:19:58Z","abstract_excerpt":"Harmonic vibrational entropy is a key finite-temperature contribution to defect thermodynamics, but direct evaluation by dense Hessian diagonalization scales cubically with atom count and is too costly for supercell convergence, migration-path sampling, and high-throughput defect studies. We develop local surrogate models for harmonic entropy in multilattices, including semiconductors, ordered alloys, and multispecies crystals with multi-atom bases and internal degrees of freedom. Unlike Bravais lattices, multilattices contain internal-shift degrees of freedom and optical phonon modes coupled "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2605.26588","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/2605.26588/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"}