{"paper":{"title":"Building machine learning force fields for nanoclusters","license":"http://creativecommons.org/licenses/by/4.0/","headline":"","cross_cats":[],"primary_cat":"physics.comp-ph","authors_text":"\\'Ad\\'am Fekete, Aldo Glielmo, Alessandro De Vita, Claudio Zeni, Francesca Baletto, Kevin Rossi, Nicola Gaston","submitted_at":"2018-02-05T14:32:26Z","abstract_excerpt":"We assess Gaussian process (GP) regression as a technique to model interatomic forces in metal nanoclusters by analysing the performance of 2-body, 3-body and many-body kernel functions on a set of 19-atom Ni cluster structures. We find that 2-body GP kernels fail to provide faithful force estimates, despite succeeding in bulk Ni systems. However, both 3- and many-body kernels predict forces within a $\\sim$0.1 eV/$\\text{\\AA}$ average error even for small training datasets, and achieve high accuracy even on out-of-sample, high temperature, structures. While training and testing on the same stru"},"claims":{"count":0,"items":[],"snapshot_sha256":"258153158e38e3291e3d48162225fcdb2d5a3ed65a07baac614ab91432fd4f57"},"source":{"id":"1802.01417","kind":"arxiv","version":2},"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"}