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How do I cite TurboGAP?

To cite TurboGAP in a scientific publication, please add references to this website, turbogap.fi, and the following papers, depending on your use (additionally, make sure to reference the original literature by Bartók, Csányi et al. appropriately[1][2]). Make also sure that you cite the Zenodo entry and implementation paper (which is listed in the Zenodo record) for the different potentials in our library.

If you use soap_turbo descriptors (this is always if you use one of our potentials)

M.A. Caro. Optimizing many-body atomic descriptors for enhanced computational performance of machine learning based interatomic potentials. Phys. Rev. B 100, 024112 (2019).

If you use van der Waals corrections

H. Muhli, X. Chen, A.P. Bartók, P. Hernández-León, G. Csányi, T. Ala-Nissila, and M.A. Caro. Machine learning force fields based on local parametrization of dispersion interactions: Application to the phase diagram of C60. Phys. Rev. B, in press (2021).

Reference list

  1. A.P. Bartók, M.C. Payne, R. Kondor, and G. Csányi. Gaussian approximation potentials: The accuracy of quantum mechanics, without the electrons. Phys. Rev. Lett. 104, 136403 (2010).
  2. AP Bartók, R Kondor, G Csányi. On representing chemical environments. Phys. Rev. B 87, 184115 (2013).