{"paper":{"title":"Mathematical crystal chemistry: A formal theory for crystal structure prediction by generalized disjunctive programming","license":"http://arxiv.org/licenses/nonexclusive-distrib/1.0/","headline":"","cross_cats":["cond-mat.mtrl-sci","math.MP"],"primary_cat":"math-ph","authors_text":"Ryotaro Koshoji","submitted_at":"2026-06-06T01:32:34Z","abstract_excerpt":"Inorganic structural chemistry leads naturally to a theory for crystal structure prediction formalized by a generalized disjunctive programming (GDP), which is formulated using continuous and Boolean variables to involve the algebraic equations, disjunctions, and logic propositions. Since the feasibilities of continuous variables change drastically depending on Boolean variables and vice versa, iterative optimization of continuous and Boolean variables efficiently transforms a randomly generated initial structure into an optimal solution. Boolean variables are introduced to elucidate the ``com"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2606.07927","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/2606.07927/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"}