struct RgpotEngineGprGate

Overview

struct RgpotEngineGprGate {
    // fields
 
    unsigned magic;
    unsigned version;
    double sigmaLoFactor;
    double sigmaHiFactor;
    double certifyBelowForce;
    unsigned long long refitTrainingRevisions;
};

Detailed Documentation

Fields

unsigned magic

RGPOT_ENGINE_GPR_GATE_MAGIC

unsigned version

RGPOT_ENGINE_GPR_GATE_VERSION

double sigmaLoFactor

Answer from the model below this multiple of its likelihood noise.

double sigmaHiFactor

Above this multiple the geometry is not learned from.

double certifyBelowForce

Predicted force magnitude under this (eV/Angstrom) forces a ground-truth call, so a driver’s convergence claim is checked rather than trusted. Non-positive disables the certificate.

unsigned long long refitTrainingRevisions

Refit cadence in training-set appends; zero refits at every incorporation boundary.