{"paper":{"title":"Maximum entropy mediated liquid-to-solid nucleation and transition","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":["cond-mat.mtrl-sci","physics.chem-ph"],"primary_cat":"physics.comp-ph","authors_text":"Lars Dammann, Patrick Huber, Richard Kohns, Robert H. Mei{\\ss}ner","submitted_at":"2024-11-26T11:44:31Z","abstract_excerpt":"Molecular Dynamics (MD) simulations are a powerful tool for studying matter at the atomic scale. However, to simulate solids, an initial atomic structure is crucial for the successful execution of MD simulations, but can be difficult to prepare due to insufficient atomistic information. At the same time Wide Angle X-ray Scattering (WAXS) measurements can determine the Radial Distribution Function (RDF) of atomic structures. However, the interpretation of RDFs is often challenging. Here we present an algorithm that can bias MD simulations with RDFs by combining the information of the MD atomic "},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2411.17348","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/2411.17348/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"}