{"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/mace-off23-transferable-machine-learning","title":"MACE-OFF: Transferable Short Range Machine Learning Force Fields for Organic Molecules","arxiv_id":"2312.15211","date":"2023-12-23","proceeding":null,"authors":["Dávid Péter Kovács","J. Harry Moore","Nicholas J. Browning","Ilyes Batatia","Joshua T. Horton","Yixuan Pu","Venkat Kapil","William C. Witt","Ioan-Bogdan Magdău","Daniel J. Cole","Gábor Csányi"],"abstract":"Classical empirical force fields have dominated biomolecular simulation for over 50 years. Although widely used in drug discovery, crystal structure prediction, and biomolecular dynamics, they generally lack the accuracy and transferability required for first-principles predictive modeling. In this paper, we introduce MACE-OFF, a series of short range transferable force fields for organic molecules created using state-of-the-art machine learning technology and first-principles reference data computed with a high level of quantum mechanical theory. MACE-OFF demonstrates the remarkable capabilities of short range models by accurately predicting a wide variety of gas and condensed phase properties of molecular systems. It produces accurate, easy-to-converge dihedral torsion scans of unseen molecules, as well as reliable descriptions of molecular crystals and liquids, including quantum nuclear effects. We further demonstrate the capabilities of MACE-OFF by determining free energy surfaces in explicit solvent, as well as the folding dynamics of peptides.Finally, we simulate a fully solvated small protein, observing accurate secondary structure and vibrational spectrum. These developments enable first-principles simulations of molecular systems for the broader chemistry community at high accuracy and relatively low computational cost.","url_abs":"https://arxiv.org/abs/2312.15211v4","url_pdf":"https://arxiv.org/pdf/2312.15211v4.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":"mace-off23-transferable-machine-learning","repo_url":"https://github.com/ACEsuit/mace","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":1,"framework":"pytorch","reach":{"status":"ok","spdx":"NOASSERTION"}},{"paper_slug":"mace-off23-transferable-machine-learning","repo_url":"https://github.com/cbatton/mace","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"pytorch","reach":{"status":"ok","spdx":"NOASSERTION"}},{"paper_slug":"mace-off23-transferable-machine-learning","repo_url":"https://github.com/giacomotenti/mace","is_official":0,"mentioned_in_paper":0,"mentioned_in_github":1,"framework":"pytorch","reach":null}],"tasks":[],"methods":[],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"atlas_url":"https://app.syntology.ai/?focus=2312.15211","mcp":{"get_harvested_code_for_paper":{"arxiv_id":"2312.15211"}},"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/ACEsuit/mace","reach":{"status":"ok","spdx":"NOASSERTION"}},{"provenance":"external:paperswithcode_snapshot_2025-07-28","url":"https://github.com/giacomotenti/mace","reach":null},{"provenance":"external:paperswithcode_snapshot_2025-07-28","url":"https://github.com/cbatton/mace","reach":{"status":"ok","spdx":"NOASSERTION"}}],"summary":{"ran_draft_wrong":1},"by_repo_kind":{},"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":"f13f0c7e6cd07e30","entry":"random_train_valid_split","repo":null,"repo_kind":null,"path":null,"file_url":null,"link_basis":"identical_code_first_harvested_elsewhere","language":"python","status":"ran_draft_wrong","verification_level":1,"contract_check":"OUTPUT_MISDECLARED","metamorphic_tier":"deterministic","behaviour_fingerprint":true,"licence":null,"inline_ok":false,"mcp_get_code":{"code_sha256":"f13f0c7e6cd07e30"}}]},"arxiv_metadata":null,"syntology_extracted_results":null}