{"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/symmcd-symmetry-preserving-crystal-generation","title":"SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models","arxiv_id":"2502.03638","date":"2025-02-05","proceeding":null,"authors":["Daniel Levy","Siba Smarak Panigrahi","Sékou-Oumar Kaba","Qiang Zhu","Kin Long Kelvin Lee","Mikhail Galkin","Santiago Miret","Siamak Ravanbakhsh"],"abstract":"Generating novel crystalline materials has the potential to lead to advancements in fields such as electronics, energy storage, and catalysis. The defining characteristic of crystals is their symmetry, which plays a central role in determining their physical properties. However, existing crystal generation methods either fail to generate materials that display the symmetries of real-world crystals, or simply replicate the symmetry information from examples in a database. To address this limitation, we propose SymmCD, a novel diffusion-based generative model that explicitly incorporates crystallographic symmetry into the generative process. We decompose crystals into two components and learn their joint distribution through diffusion: 1) the asymmetric unit, the smallest subset of the crystal which can generate the whole crystal through symmetry transformations, and; 2) the symmetry transformations needed to be applied to each atom in the asymmetric unit. We also use a novel and interpretable representation for these transformations, enabling generalization across different crystallographic symmetry groups. We showcase the competitive performance of SymmCD on a subset of the Materials Project, obtaining diverse and valid crystals with realistic symmetries and predicted properties.","url_abs":"https://arxiv.org/abs/2502.03638v3","url_pdf":"https://arxiv.org/pdf/2502.03638v3.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":"symmcd-symmetry-preserving-crystal-generation","repo_url":"https://github.com/sibasmarak/SymmCD","is_official":1,"mentioned_in_paper":0,"mentioned_in_github":0,"framework":"pytorch","reach":null}],"tasks":[{"task_slug":null,"task_name":"valid"}],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":"https://syntology.ai/paper/2502.03638","atlas_url":"https://app.syntology.ai/?focus=2502.03638","mcp":{"get_harvested_code_for_paper":{"arxiv_id":"2502.03638"}},"developers":"https://syntology.ai/developers","read_at":"2026-09-25T09:33:49+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. Samples come from repositories linked to the paper, official or community; repo_kind says which.","repos":[{"provenance":"external:paperswithcode_snapshot_2025-07-28","url":"https://github.com/sibasmarak/SymmCD","reach":null}],"summary":{"ran_honours":1},"by_repo_kind":{"official":{"samples":1,"ran":1,"repositories":1}},"repo_kind_vocabulary":{"official":"The archive marks this repository official for the paper","named_in_paper":"The archive records that the paper mentions this repository; it is not marked official","listed":"In the archive's code links for this paper, not marked official and not recorded as mentioned in the paper","found_in_text":"Syntology found this repository in the paper's own text; whether it is the authors' implementation is not asserted","community":"Not in the archive's code links for this paper; a community repository Syntology harvested"},"n_pointer_only_for_licence":1,"samples":[{"code_sha256_prefix":"3702e3b2c690071c","entry":"get_num_atoms_per_sg","repo":"sibasmarak/SymmCD","repo_kind":"official","path":"scripts/generation.py","file_url":"https://github.com/sibasmarak/SymmCD/blob/HEAD/scripts/generation.py","link_basis":"first_harvest_node","language":"python","status":"ran_honours","verification_level":1,"contract_check":"HONOURS","metamorphic_tier":"well_formed","behaviour_fingerprint":false,"licence":"NONE","inline_ok":false,"mcp_get_code":{"code_sha256":"3702e3b2c690071c"}}]},"arxiv_metadata":null,"syntology_extracted_results":null}