{"paper":{"title":"Towards Accurate and Scalable High-throughput MOF Adsorption Screening: Merging Classical Force Fields and Universal Machine Learned Interatomic Potentials","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":[],"primary_cat":"cond-mat.mtrl-sci","authors_text":"Guillaume Maurin, Karim Hamzaoui, Mohammad Wahiduzzaman, Satyanarayana Bonakala, Taku Watanabe","submitted_at":"2025-09-08T14:15:14Z","abstract_excerpt":"High-throughput computational screening (HTCS) of gas adsorption in metal-organic frameworks (MOFs) typically relies on classical generic force fields such as the Universal Force Field (UFF), which are efficient but often fail to capture complex host-guest interactions. Universal machine-learned interatomic potentials (u-MLIPs) offer near-quantum accuracy at far lower cost than density functional theory (DFT), yet their large-scale application in adsorption screening remains limited. Here, we present a hybrid screening strategy that merges Widom insertion Monte Carlo simulations performed with"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"2509.06719","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/2509.06719/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"}