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Gaussian Process Force Fields
Structures
Atomic Environments
Kernels
Single-element Kernels
Multi-element Kernels (simple)
Multi-element Kernels (Separate Parameters)
Cutoff Functions
Helper Functions
Predict
Helper functions for GP
Output
On-the-Fly Training
DFT Interface
Quantum Espresso
CP2K
VASP
OTF Parser
Mapped Gaussian Process
Splines Methods
Formulation of Mapped Gaussian Process
Energy
Uncertainty
References
ASE Interface
FLARE ASE Calculator
On-the-fly training
NoseHoover (NVT Ensemble)
GP From AIMD
Seed frames
Utility
Conversion between atomic numbers and element symbols
Conditions to add training data
Advanced Hyperparameters Set Up
Construct Atomic Environment
Utilities for Molecular Dynamics
I/O for trajectories
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