{"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/using-the-gini-coefficient-to-characterize","title":"Using the Gini coefficient to characterize the shape of computational chemistry error distributions","arxiv_id":"2012.09589","date":"2020-12-17","proceeding":null,"authors":["Pascal Pernot","Andreas Savin"],"abstract":"The distribution of errors is a central object in the assesment and benchmarking of computational chemistry methods. The popular and often blind use of the mean unsigned error as a benchmarking statistic leads to ignore distributions features that impact the reliability of the tested methods. We explore how the Gini coefficient offers a global representation of the errors distribution, but, except for extreme values, does not enable an unambiguous diagnostic. We propose to relieve the ambiguity by applying the Gini coefficient to mode-centered error distributions. This version can usefully complement benchmarking statistics and alert on error sets with potentially problematic shapes.","url_abs":"https://arxiv.org/abs/2012.09589v1","url_pdf":"https://arxiv.org/pdf/2012.09589v1.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":"using-the-gini-coefficient-to-characterize","repo_url":"https://github.com/ppernot/Gini","is_official":1,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"none","reach":null},{"paper_slug":"using-the-gini-coefficient-to-characterize","repo_url":"https://github.com/ppernot/ErrView","is_official":0,"mentioned_in_paper":0,"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}