{"url":"/task/unconditional-crystal-generation","name":"Unconditional Crystal Generation","slug":"unconditional-crystal-generation","description_markdown":"This task evaluates the ability of generative models to sample valid and realistic crystal structures.\r\n\r\nThe training dataset, MP20 (Xie et al., 2022), contains 45,231 metastable crystal structures from the Materials Project (Jain et al., 2013), each with up to 20 atoms and spanning 89 different element types.\r\n\r\nFollowing prior work (Xie et al., 2022), we sample 10,000 crystals and compute validity, stability, uniqueness and novelty rates using density functional theory (DFT). Data is generally split following prior work (Xie et al., 2022) to ensure fair comparisons.","categories":[{"name":"Miscellaneous","url":"/area/miscellaneous"}],"source":{"archive":"pwc-archive (Hugging Face), CC BY-SA 4.0","snapshot":"2025-07-28","slug_source":"archive_url"},"counts":{"papers_tagged":3,"papers_with_code":3,"benchmarks":1,"benchmark_tables_in_archive":1,"benchmark_tables_shown":1,"benchmark_tables_withheld_as_spam":0,"benchmark_definition":"a leaderboard table with at least one row; benchmark_tables_shown also counts the zero-row tables; benchmark_tables_in_archive adds the tables withheld as spam","datasets":1,"subtasks":0,"parent_tasks":0},"benchmarks":[{"leaderboard":"/sota/unconditional-crystal-generation-on-mp20","slug":"unconditional-crystal-generation-on-mp20","dataset":"MP20","dataset_url":"/dataset/mp20","rows_in_archive":3,"metrics":["DFT Stable, Unique, Novel Rate","Validity"],"first_row_in_archive_order":{"model":"ADiT","paper_title":"All-atom Diffusion Transformers: Unified generative modelling of molecules and materials","paper_url":"/paper/all-atom-diffusion-transformers-unified","paper_date":"2025-03-05","arxiv_id":"2503.03965","code_links":[{"title":"facebookresearch/all-atom-diffusion-transformer","url":"https://github.com/facebookresearch/all-atom-diffusion-transformer"}],"syntology":{"n":7,"n_ran":6,"n_unverified":1,"n_pointer_only":7}}}],"datasets":[{"url":"/dataset/mp20","name":"MP20","full_name":"Metastable crystal structures from Materials Project","num_papers_in_archive":28}],"subtasks":[],"parent_tasks":[],"papers":{"order":"repositories listed in the archive (desc), then date (desc); the archive holds no stars","population":"papers tagged with this task that list at least one repository in the archive","shown":3,"of":3,"tagged_in_all":3,"items":[{"url":"/paper/all-atom-diffusion-transformers-unified","title":"All-atom Diffusion Transformers: Unified generative modelling of molecules and materials","date":"2025-03-05","arxiv_id":"2503.03965","repositories_listed":1,"syntology":{"n":7,"n_ran":6,"n_unverified":1,"n_pointer_only":7}},{"url":"/paper/flowllm-flow-matching-for-material-generation","title":"FlowLLM: Flow Matching for Material Generation with Large Language Models as Base Distributions","date":"2024-10-30","arxiv_id":"2410.23405","repositories_listed":1,"syntology":{"n":1,"n_ran":1,"n_unverified":0,"n_pointer_only":1}},{"url":"/paper/flowmm-generating-materials-with-riemannian","title":"FlowMM: Generating Materials with Riemannian Flow Matching","date":"2024-06-07","arxiv_id":"2406.04713","repositories_listed":1,"syntology":{"n":1,"n_ran":1,"n_unverified":0,"n_pointer_only":1}}],"syntology_records":3,"syntology_note":"a paper without a record is not a recorded non-run: it may lack an arXiv id or simply be absent from the graph layer"},"description_links":{"kept":0,"unwrapped_to_text":0,"bare_urls_linked":0,"relative_images_dropped":0,"rule":"internal links are kept only when the target slug exists in the catalog"},"syntology":{"read_at":"2026-09-24T18:15:14+00:00","claim":"Per-sample execution status on synthesized fixtures ('ran N of M samples'); not a correctness claim and not a ranking signal.","status_vocabulary":{"ran_honours":"ran, honoured the contract we drafted","ran_violates":"ran, violated the contract we drafted","ran_draft_wrong":"ran; our contract draft was wrong, not the code","ran_fixture":"ran; our fixture could not drive it","ran":"ran on a synthesized input","unverified":"unverified (harvested, no recorded run)"}},"not_shown":{"libraries":"the archive has no per-task library table","trend_sparklines":"the Trend column of the benchmarks table was a rendered image; it is not in the archive","social_and_latest_sorts":"stars and social signals are not in the archive"}}