Science Advances

Supplementary Materials

This PDF file includes:

  • section S1. Noise amplification by differentiation
  • section S2. Vector-valued kernel learning
  • section S3. Descriptors
  • section S4. Model analysis
  • section S5. Details of the PIMD simulation
  • fig. S1. The accuracy of the GDML model (in terms of the MAE) as a function of training set size: Chemical accuracy of less than 1 kcal/mol is already achieved for small training sets.
  • fig. S2. Predicting energies and forces for consecutive time steps of an MD simulation of uracil at 500 K.
  • table S1. Properties of MD data sets that were used for numerical testing.
  • table S2. GDML prediction accuracy for interatomic forces and total energies for all data sets.
  • table S3. Accuracy of the naïve force predictor.
  • table S4. Accuracy of the converged energy-based predictor.
  • References (31–36)

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