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Gaussian Process Force Fields
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Gaussian Process Force Fields
Structures
Python methods
Atomic Environments
Kernels
Single-element Kernels
Multi-element Kernels (simple)
Multi-element Kernels (Separate Parameters)
Cutoff Functions
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DFT Interface
Quantum Espresso
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Mapped Gaussian Process
Splines Methods
ASE Interface
FLARE ASE Calculator
On-the-fly training
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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