{"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/raffle-active-learning-accelerated-interface","title":"RAFFLE: Active learning accelerated interface structure prediction","arxiv_id":"2504.02528","date":"2025-04-03","proceeding":null,"authors":["Ned Thaddeus Taylor","Joe Pitfield","Francis Huw Davies","Steven Paul Hepplestone"],"abstract":"Interfaces between materials play a crucial role in the performance of most devices. However, predicting the structure of a material interface is computationally demanding due to the vast configuration space, which requires evaluating an unfeasibly large number of highly complex structures. We introduce RAFFLE, a software package designed to efficiently explore low-energy interface configurations between any two crystals. RAFFLE leverages physical insights and genetic algorithms to intelligently sample the configuration space, using dynamically evolving 2-, 3-, and 4-body distribution functions as generalised structural descriptors. These descriptors are iteratively updated through active learning, which inform atom placement strategies. RAFFLE's effectiveness is demonstrated across a diverse set of systems, including bulk materials, intercalation structures, and interfaces. When tested on bulk aluminium and MoS$_2$, it successfully identifies known ground-state and high-pressure phases. Applied to intercalation systems, it predicts stable intercalant phases. For Si|Ge interfaces, RAFFLE identifies intermixing as a strain compensation mechanism, generating reconstructions that are more stable than abrupt interfaces. By accelerating interface structure prediction, RAFFLE offers a powerful tool for materials discovery, enabling efficient exploration of complex configuration spaces.","url_abs":"https://arxiv.org/abs/2504.02528v1","url_pdf":"https://arxiv.org/pdf/2504.02528v1.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":"links_only","authors_date_abstract":"arXiv metadata, CC0 1.0 (https://info.arxiv.org/help/license), from the Kaggle arXiv metadata snapshot of 2026-09-12"},"code_links":[{"paper_slug":"raffle-active-learning-accelerated-interface","repo_url":"https://github.com/exequantcode/raffle","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"none","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}