{"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/gibbs-free-energies-via-isobaric-isothermal","title":"Estimating Gibbs free energies via isobaric-isothermal flows","arxiv_id":"2305.13233","date":"2023-05-22","proceeding":null,"authors":["Peter Wirnsberger","Borja Ibarz","George Papamakarios"],"abstract":"We present a machine-learning model based on normalizing flows that is trained to sample from the isobaric-isothermal ensemble. In our approach, we approximate the joint distribution of a fully-flexible triclinic simulation box and particle coordinates to achieve a desired internal pressure. This novel extension of flow-based sampling to the isobaric-isothermal ensemble yields direct estimates of Gibbs free energies. We test our NPT-flow on monatomic water in the cubic and hexagonal ice phases and find excellent agreement of Gibbs free energies and other observables compared with established baselines.","url_abs":"https://arxiv.org/abs/2305.13233v3","url_pdf":"https://arxiv.org/pdf/2305.13233v3.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":"gibbs-free-energies-via-isobaric-isothermal","repo_url":"https://github.com/deepmind/flows_for_atomic_solids","is_official":1,"mentioned_in_paper":1,"mentioned_in_github":0,"framework":"jax","reach":{"status":"ok","spdx":"Apache-2.0"}}],"tasks":[],"methods":[{"method_slug":"normalizing-flows","method_name":"Normalizing Flows"},{"method_slug":"test","method_name":"Test"}],"datasets_introduced":[],"methods_introduced":[],"results":[],"syntology":{"syntology_url":null,"atlas_url":null,"mcp":null,"developers":"https://syntology.ai/developers"},"arxiv_metadata":null,"syntology_extracted_results":null}