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Collaboration on Machine-Learned Potentials with IPSuite: A Modular Framework for Learning-on-the-Fly.
J Phys Chem B. 2024 Apr 18;128(15):3662-3676. doi: 10.1021/acs.jpcb.3c07187. Epub 2024 Apr 3.
J Phys Chem B. 2024.
PMID: 38568231
MDSuite: comprehensive post-processing tool for particle simulations.
Tovey S, Zills F, Torres-Herrador F, Lohrmann C, Brückner M, Holm C.
Tovey S, et al. Among authors: zills f.
J Cheminform. 2023 Feb 11;15(1):19. doi: 10.1186/s13321-023-00687-y.
J Cheminform. 2023.
PMID: 36774469
Free PMC article.
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Thermally Averaged Magnetic Anisotropy Tensors via Machine Learning Based on Gaussian Moments.
Zaverkin V, Netz J, Zills F, Köhn A, Kästner J.
Zaverkin V, et al. Among authors: zills f.
J Chem Theory Comput. 2022 Jan 11;18(1):1-12. doi: 10.1021/acs.jctc.1c00853. Epub 2021 Dec 9.
J Chem Theory Comput. 2022.
PMID: 34882425
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