{"paper":{"title":"Accelerating structure search using atomistic graph-based classifiers","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["cond-mat.mtrl-sci"],"primary_cat":"physics.chem-ph","authors_text":"Andreas M{\\o}ller Slavensky, Bj{\\o}rk Hammer","submitted_at":"2024-07-18T12:46:13Z","abstract_excerpt":"We introduce an atomistic classifier based on a combination of spectral graph theory and a Voronoi tessellation method. This classifier allows for the discrimination between structures from different minima of a potential energy surface, making it a useful tool for sorting through large datasets of atomic systems. We incorporate the classifier as a filtering method in the Global Optimization with First-principles Energy Expressions (GOFEE) algorithm. Here it is used to filter out structures from exploited regions of the potential energy landscape, whereby the risk of stagnation during the sear"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2407.13471","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/2407.13471/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"}