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Here, we introduce an upgraded version of the simulation code DL_FFLUX that dramatically extends accessible time scales by combining a more efficient core algorithm with OpenMP and MPI parallelization. DL_FFLUX is a unique, state\u2010of\u2010the\u2010art polarisable machine learning potential (MLP) that combines Quantum Chemical Topology (QCT) and machine learning (ML) and relies on DL_POLY as the driver for molecular dynamics simulations. This new implementation of DL_FFLUX delivers a massive performance boost, making simulations 6.8 to 49 times faster without compromising accuracy. This performance boost of DL_FFLUX is reported for condensed\u2010phase simulations of water and ethanol and for single\u2010molecule simulations of 6 small to medium\u2010sized molecules. Moreover, we compared the optimized version of DL_FFLUX with other MLPs on the MD17 dataset for four molecules. DL_FFLUX is the fastest: depending on the system, it outperforms the second\u2010fastest MLP by a factor of 1.8\u20139.6.<\/jats:p>","DOI":"10.1002\/jcc.70501","type":"journal-article","created":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T12:06:18Z","timestamp":1788869178000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["DL_FFLUX Refactored: Accelerating Quantum Chemical Topology Simulations With Optimized Parallelization"],"prefix":"10.1002","volume":"47","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-2036-1586","authenticated-orcid":false,"given":"Mohamadhosein","family":"Nosratjoo","sequence":"first","affiliation":[{"name":"Department of Chemistry The University of Manchester  Manchester UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1500-2864","authenticated-orcid":false,"given":"Michael K.","family":"Bane","sequence":"additional","affiliation":[{"name":"High End Compute LTD  Manchester UK"},{"name":"Department of Computing and Mathematics Manchester Metropolitan University  Manchester UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9053-1363","authenticated-orcid":false,"given":"Paul L. 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