{"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/sensitivity-and-dimensionality-of-atomic","title":"Sensitivity and Dimensionality of Atomic Environment Representations used for Machine Learning Interatomic Potentials","arxiv_id":"2006.01915","date":"2020-06-02","proceeding":null,"authors":["Berk Onat","Christoph Ortner","James R. Kermode"],"abstract":"Faithfully representing chemical environments is essential for describing materials and molecules with machine learning approaches. Here, we present a systematic classification of these representations and then investigate: (i) the sensitivity to perturbations and (ii) the effective dimensionality of a variety of atomic environment representations, and over a range of material datasets. Representations investigated include Atom Centred Symmetry Functions, Chebyshev Polynomial Symmetry Functions (CHSF), Smooth Overlap of Atomic Positions, Many-body Tensor Representation and Atomic Cluster Expansion. In area (i), we show that none of the atomic environment representations are linearly stable under tangential perturbations, and that for CHSF there are instabilities for particular choices of perturbation, which we show can be removed with a slight redefinition of the representation. In area (ii), we find that most representations can be compressed significantly without loss of precision, and further that selecting optimal subsets of a representation method improves the accuracy of regression models built for a given dataset.","url_abs":"https://arxiv.org/abs/2006.01915v2","url_pdf":"https://arxiv.org/pdf/2006.01915v2.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":"sensitivity-and-dimensionality-of-atomic","repo_url":"https://github.com/DescriptorZoo/CHSF.jl","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"none","reach":{"status":"ok","spdx":"MIT"}},{"paper_slug":"sensitivity-and-dimensionality-of-atomic","repo_url":"https://github.com/DescriptorZoo/ACSF.jl","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"none","reach":{"status":"ok","spdx":"MIT"}},{"paper_slug":"sensitivity-and-dimensionality-of-atomic","repo_url":"https://github.com/DescriptorZoo/AMP.jl","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"none","reach":{"status":"ok","spdx":"MIT"}},{"paper_slug":"sensitivity-and-dimensionality-of-atomic","repo_url":"https://github.com/DescriptorZoo/DScribe.jl","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"none","reach":{"status":"ok","spdx":"MIT"}},{"paper_slug":"sensitivity-and-dimensionality-of-atomic","repo_url":"https://github.com/DescriptorZoo/MBTR.jl","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"none","reach":{"status":"ok","spdx":"Apache-2.0"}},{"paper_slug":"sensitivity-and-dimensionality-of-atomic","repo_url":"https://github.com/DescriptorZoo/QUIP.jl","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"none","reach":{"status":"ok","spdx":"MIT"}},{"paper_slug":"sensitivity-and-dimensionality-of-atomic","repo_url":"https://github.com/DescriptorZoo/SOAPlite.jl","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"none","reach":{"status":"ok","spdx":"MIT"}}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":"https://app.syntology.ai/?focus=2006.01915","mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}