{"paper":{"title":"Chemical Origins of Non-Bonded Interactions Within and Between Solids","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"A generalization of ALMO-EDA to solids decomposes non-bonded interactions into frozen, polarization, and charge transfer contributions.","cross_cats":["physics.chem-ph"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Adam Rettig, Anton Z. Ni, Hieu Q. Dinh, Joonho Lee, Paul J. Robinson","submitted_at":"2026-05-14T20:11:11Z","abstract_excerpt":"Non-bonded interactions govern structure, stability, and function across a wide range of solid-state materials, yet their chemical origins are often difficult to resolve from total energies alone. Here we generalize absolutely localized molecular orbital energy decomposition analysis to quantify and interpret non-bonded interactions within and between solids at the density functional theory level. Across molecular crystals, moir\\'e heterobilayers, and layered perovskite heterostructures, this framework separates lattice-formation energies, interlayer binding energies, and band-structure change"},"claims":{"count":4,"items":[{"kind":"strongest_claim","text":"Across molecular crystals, moiré heterobilayers, and layered perovskite heterostructures, this framework separates lattice-formation energies, interlayer binding energies, and band-structure changes into chemically intuitive contributions from frozen interactions, polarization, and charge transfer.","source":"verdict.strongest_claim","status":"machine_extracted","claim_id":"C1","attestation":"unclaimed"},{"kind":"weakest_assumption","text":"The generalization of ALMO-EDA to periodic boundary conditions at the DFT level preserves chemical interpretability and does not introduce artifacts that would invalidate the separation into frozen, polarization, and charge-transfer terms for the studied solid systems.","source":"verdict.weakest_assumption","status":"machine_extracted","claim_id":"C2","attestation":"unclaimed"},{"kind":"one_line_summary","text":"The work generalizes ALMO-EDA to periodic solids at the DFT level, decomposing lattice and interlayer energies into chemically intuitive frozen, polarization, and charge transfer contributions across molecular crystals, moiré heterobilayers, and layered perovskites.","source":"verdict.one_line_summary","status":"machine_extracted","claim_id":"C3","attestation":"unclaimed"},{"kind":"headline","text":"A generalization of ALMO-EDA to solids decomposes non-bonded interactions into frozen, polarization, and charge transfer contributions.","source":"verdict.pith_extraction.headline","status":"machine_extracted","claim_id":"C4","attestation":"unclaimed"}],"snapshot_sha256":"29b64d19da5d47d0b786134fbbd4bba480087bc7144178887ba203984b17cb4c"},"source":{"id":"2605.15381","kind":"arxiv","version":1},"verdict":{"id":"d837fcd0-2402-48b2-9131-b9a54591b55f","model_set":{"reader":"grok-4.3"},"created_at":"2026-05-19T14:56:12.576624Z","strongest_claim":"Across molecular crystals, moiré heterobilayers, and layered perovskite heterostructures, this framework separates lattice-formation energies, interlayer binding energies, and band-structure changes into chemically intuitive contributions from frozen interactions, polarization, and charge transfer.","one_line_summary":"The work generalizes ALMO-EDA to periodic solids at the DFT level, decomposing lattice and interlayer energies into chemically intuitive frozen, polarization, and charge transfer contributions across molecular crystals, moiré heterobilayers, and layered perovskites.","pipeline_version":"pith-pipeline@v0.9.0","weakest_assumption":"The generalization of ALMO-EDA to periodic boundary conditions at the DFT level preserves chemical interpretability and does not introduce artifacts that would invalidate the separation into frozen, polarization, and charge-transfer terms for the studied solid systems.","pith_extraction_headline":"A generalization of ALMO-EDA to solids decomposes non-bonded interactions into frozen, polarization, and charge transfer contributions."},"integrity":{"clean":true,"summary":{"advisory":0,"critical":0,"by_detector":{},"informational":0},"endpoint":"/pith/2605.15381/integrity.json","findings":[],"available":true,"detectors_run":[{"name":"doi_title_agreement","ran_at":"2026-05-19T15:31:17.869953Z","status":"completed","version":"1.0.0","findings_count":0},{"name":"doi_compliance","ran_at":"2026-05-19T15:11:23.399382Z","status":"completed","version":"1.0.0","findings_count":0},{"name":"claim_evidence","ran_at":"2026-05-19T14:21:54.178141Z","status":"completed","version":"1.0.0","findings_count":0},{"name":"ai_meta_artifact","ran_at":"2026-05-19T13:33:22.729726Z","status":"skipped","version":"1.0.0","findings_count":0}],"snapshot_sha256":"6ec3e3f93d2def8b3ee33b747c14cf513dbcd44a4b0b0dd483cb52fc6b592099"},"references":{"count":69,"sample":[{"doi":"","year":null,"title":"Stone, Anthony , month = jan, year =. 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