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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