{"paper":{"title":"Experimentally Constrained Molecular Relaxation: The Case of Glassy GeSe2","license":"","headline":"","cross_cats":["cond-mat.dis-nn"],"primary_cat":"cond-mat.mtrl-sci","authors_text":"D.A. Drabold, De Nyago Tafen, Parthapratim Biswas","submitted_at":"2004-12-14T01:05:54Z","abstract_excerpt":"An ideal atomistic model of a disordered material should contradict no experiments,and should also be consistent with accurate force fields (either {\\it ab initio}or empirical). We make significant progress toward jointly satisfying {\\it both} of these criteria using a hybrid reverse Monte Carlo approach in conjunction with approximate first principles molecular dynamics. We illustrate the method by studying the complex binary glassy material g-GeSe$_2$. By constraining the model to agree with partial structure factors and {\\it ab initio} simulation, we obtain a 647-atom model in close agreeme"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"cond-mat/0412342","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":""},"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"}