{"about":{"site":"https://codewithpapers.app","non_affiliation":"Code with Papers and Syntology are not affiliated with, endorsed by, or sponsored by Papers with Code, Meta, or the pwc-archive mirror.","licence":"CC BY-SA 4.0","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","attribution":"https://codewithpapers.app/attribution","modified":"archive material modified by Syntology; see the attribution page"},"url":"/paper/machine-learning-accelerated-simulations","title":"Machine-learning-accelerated simulations to enable automatic surface reconstruction","arxiv_id":"2305.07251","date":"2023-05-12","proceeding":null,"authors":["Xiaochen Du","James K. Damewood","Jaclyn R. Lunger","Reisel Millan","Bilge Yildiz","Lin Li","Rafael Gómez-Bombarelli"],"abstract":"Understanding material surfaces and interfaces is vital in applications like catalysis or electronics. By combining energies from electronic structure with statistical mechanics, ab initio simulations can in principle predict the structure of material surfaces as a function of thermodynamic variables. However, accurate energy simulations are prohibitive when coupled to the vast phase space that must be statistically sampled. Here, we present a bi-faceted computational loop to predict surface phase diagrams of multi-component materials that accelerates both the energy scoring and statistical sampling methods. Fast, scalable, and data-efficient machine learning interatomic potentials are trained on high-throughput density-functional theory calculations through closed-loop active learning. Markov-chain Monte Carlo sampling in the semi-grand canonical ensemble is enabled by using virtual surface sites. The predicted surfaces for GaN(0001), Si(111), and SrTiO3(001) are in agreement with past work and suggest that the proposed strategy can model complex material surfaces and discover previously unreported surface terminations.","url_abs":"https://arxiv.org/abs/2305.07251v2","url_pdf":"https://arxiv.org/pdf/2305.07251v2.pdf","source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","licence_url":"https://creativecommons.org/licenses/by-sa/4.0/legalcode","row_kind":"abstracts"},"code_links":[{"paper_slug":"machine-learning-accelerated-simulations","repo_url":"https://github.com/learningmatter-mit/surface-sampling","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"none","reach":{"status":"ok","spdx":"MIT"}}],"tasks":[{"task_slug":"active-learning","task_name":"Active Learning"},{"task_slug":"surface-reconstruction","task_name":"Surface Reconstruction"}],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":"https://app.syntology.ai/?focus=2305.07251","mcp":{"get_harvested_code_for_paper":{"arxiv_id":"2305.07251"}},"developers":"https://syntology.ai/developers","read_at":"2026-09-24T18:15:14+00:00","read_at_is":"when the build read Syntology's graph, not when any sample ran","claim":"Per-sample execution status on synthesized fixtures; not a correctness claim about the paper. 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