qNEP: A Highly Efficient Neuroevolution Potential with Dynamic Charges for Large-Scale Atomistic Simulations
, and a magnesium-water interface. These results show that qNEP enables accurate atomistic simulations with explicit long-range electrostatics, scalable to million-atom systems on nanosecond time scales using consumer-grade GPUs.
Authors
- Zheyong Fan (ORCID: https://orcid.org/0000-0002-2253-8210)
- Erik Fransson (ORCID: https://orcid.org/0000-0001-5262-3339)
- Ethan Berger (ORCID: https://orcid.org/0000-0001-9143-4493)
- Zihan Yan (ORCID: https://orcid.org/0000-0002-8911-6549)
- Esmée Berger (ORCID: https://orcid.org/0000-0002-5282-7726)
- Yizhou Zhu (ORCID: https://orcid.org/0000-0002-5819-7657)
- Paul Erhart (ORCID: https://orcid.org/0000-0002-2516-6061)
- Ke Wei Xu (ORCID: https://orcid.org/0000-0001-5254-5297)
- Zichen Song (ORCID: https://orcid.org/0000-0002-7592-4481)
- Zhoulin Liu (ORCID: https://orcid.org/0000-0001-8755-082X)
- Julia Wiktor (ORCID: https://orcid.org/0000-0003-3395-1104)
- Shunda Chen (ORCID: https://orcid.org/0000-0002-5506-7507)
- Benrui Tang
- Haikuan Dong
- Ziliang Wang (ORCID: https://orcid.org/0009-0004-9310-1501)
- Lei Li (ORCID: https://orcid.org/0000-0003-2882-2447)
Institutions
- Shandong University (CN)
- City University of Hong Kong (HK)
- George Washington University (US)
- Harbin Institute of Technology (CN)
- Southern University of Science and Technology (CN)
- Westlake University (CN)
- Institute of Molecular Functional Materials (CN)
- Suzhou Research Institute (CN)
- Harm Reduction Services (US)
- Chalmers University of Technology (SE)
- Bohai University (CN)
Publication Details
- Journal
- Journal of Chemical Theory and Computation
- Published
- 2026-04-20
- DOI
- https://doi.org/10.1021/acs.jctc.6c00146
- Primary Topic
- Machine Learning in Materials Science
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- National Natural Science Foundation of China
- Knut och Alice Wallenbergs Stiftelse
- Vetenskapsrådet
- Energimyndigheten
- Taishan Scholar Project of Shandong Province
- Stiftelsen för Strategisk Forskning
- National Science and Technology Major Project
- European Research Council