{"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/an-atomistic-machine-learning-package-for","title":"An Atomistic Machine Learning Package for Surface Science and Catalysis","arxiv_id":"1904.00904","date":"2019-04-01","proceeding":null,"authors":["Martin Hangaard Hansen","José A. Garrido Torres","Paul C. Jennings","ZiYun Wang","Jacob R. Boes","Osman G. Mamun","Thomas Bligaard"],"abstract":"We present work flows and a software module for machine learning model\nbuilding in surface science and heterogeneous catalysis. This includes\nfingerprinting atomic structures from 3D structure and/or connectivity\ninformation, it includes descriptor selection methods and benchmarks, and it\nincludes active learning frameworks for atomic structure optimization,\nacceleration of screening studies and for exploration of the structure space of\nnano particles, which are all atomic structure problems relevant for surface\nscience and heterogeneous catalysis. Our overall goal is to provide a\nrepository to ease machine learning model building for catalysis, to advance\nthe models beyond the chemical intuition of the user and to increase autonomy\nfor exploration of chemical space.","url_abs":"http://arxiv.org/abs/1904.00904v1","url_pdf":"http://arxiv.org/pdf/1904.00904v1.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":"an-atomistic-machine-learning-package-for","repo_url":"https://github.com/SUNCAT-Center/CatLearn","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"none","reach":null}],"tasks":[{"task_slug":"active-learning","task_name":"Active Learning"},{"task_slug":"machine-learning","task_name":"BIG-bench Machine Learning"}],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}