{"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/a-universal-graph-deep-learning-interatomic","title":"A Universal Graph Deep Learning Interatomic Potential for the Periodic Table","arxiv_id":"2202.02450","date":"2022-02-05","proceeding":null,"authors":["Chi Chen","Shyue Ping Ong"],"abstract":"Interatomic potentials (IAPs), which describe the potential energy surface of atoms, are a fundamental input for atomistic simulations. However, existing IAPs are either fitted to narrow chemistries or too inaccurate for general applications. Here, we report a universal IAP for materials based on graph neural networks with three-body interactions (M3GNet). The M3GNet IAP was trained on the massive database of structural relaxations performed by the Materials Project over the past 10 years and has broad applications in structural relaxation, dynamic simulations and property prediction of materials across diverse chemical spaces. About 1.8 million materials were identified from a screening of 31 million hypothetical crystal structures to be potentially stable against existing Materials Project crystals based on M3GNet energies. Of the top 2000 materials with the lowest energies above hull, 1578 were verified to be stable using DFT calculations. These results demonstrate a machine learning-accelerated pathway to the discovery of synthesizable materials with exceptional properties.","url_abs":"https://arxiv.org/abs/2202.02450v2","url_pdf":"https://arxiv.org/pdf/2202.02450v2.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":"a-universal-graph-deep-learning-interatomic","repo_url":"https://github.com/materialsvirtuallab/m3gnet","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"tf","reach":{"status":"ok","spdx":"BSD-3-Clause"}}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":"https://app.syntology.ai/?focus=2202.02450","mcp":{"get_harvested_code_for_paper":{"arxiv_id":"2202.02450"}},"developers":"https://syntology.ai/developers","read_at":"2026-09-24T18:15:14+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/materialsvirtuallab/m3gnet","reach":{"status":"ok","spdx":"BSD-3-Clause"}}],"summary":{"unverified":1},"by_repo_kind":{"official":{"samples":1,"ran":0,"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":0,"samples":[{"code_sha256_prefix":"2695d8abb90e5ea3","entry":"assemble_material_graph","repo":"materialsvirtuallab/m3gnet","repo_kind":"official","path":"m3gnet/graph/_batch.py","file_url":"https://github.com/materialsvirtuallab/m3gnet/blob/HEAD/m3gnet/graph/_batch.py","link_basis":"harvester_set","language":"python","status":"unverified","verification_level":0,"contract_check":null,"metamorphic_tier":null,"behaviour_fingerprint":false,"licence":"BSD-3-Clause","inline_ok":true,"mcp_get_code":{"code_sha256":"2695d8abb90e5ea3"}}]},"arxiv_metadata":null,"syntology_extracted_results":null}