Active learning of reactive bayesian force fields applied to heterogeneous catalysis dynamics of h/pt

HIGHLIGHTS

• who: Jonathan Vandermause from the (UNIVERSITY) have published the Article: Active learning of reactive Bayesian force fields applied to heterogeneous catalysis dynamics of H/Pt, in the Journal: (JOURNAL) of 16/Dec/2021
• what: The authors evaluate the performance of kernels with different u03be values by comparing the log marginal likelihood L(yu2223u03be) of SGP models trained on the same structures. To assess the fidelity of both models to DFT, the authors examine the accuracy of SGP and ReaxFF predictions on structures drawn from both MD trajectories. Lastly, the authors examine atomic H diffusion using . . .
  

   

  

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