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Bayesian Force Fields
Gaussian Process Force Fields
Predict
Helper functions for GP
FLARE ASE Calculator
Mapped Gaussian Process
Splines Methods
Formulation of Mapped Gaussian Process
Sparse Gaussian Process Force Fields
Bayesian Active Learning
On-the-Fly Training
GP From AIMD
Seed frames
Conditions to add training data
ASE MD Engine
Fake MD
LAMMPS Calculator and MD
NoseHoover (NVT Ensemble)
Descriptors
Atomic Environments
Kernels
Single-element Kernels
Multi-element Kernels (simple)
Multi-element Kernels (Separate Parameters)
Cutoff Functions
Helper Functions
File Input and Output
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OTF Parser
Utility
Advanced Hyperparameters Set Up
Construct Atomic Environment
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