struct atmd::AtomicDimer::early_stopping_t

Overview

Early stopping criteria More…

struct early_stopping_t {
    // fields
 
    DistanceMetricType _dist_metric;
    double _threshold;
    bool _use_adaptive_threshold;
    double _adaptive_A;
    double _adaptive_floor;
};

Detailed Documentation

Early stopping criteria

Fields

DistanceMetricType _dist_metric

The distance metric (e.g., EMD, RMSD) used to quantify the change between two atomic configurations.

double _threshold

A fixed distance threshold. This value is used directly when the adaptive threshold mechanism is disabled.

bool _use_adaptive_threshold

A master switch to enable the size-dependent adaptive threshold. If true, the threshold is calculated dynamically using _adaptive_A and _adaptive_floor. If false, the fixed _threshold is used.

double _adaptive_A

The permissiveness constant for the adaptive threshold.

This value controls the overall scale of the threshold, especially for small-to-medium systems, following the relation thresh ≈ A / sqrt(N). A larger ‘A’ results in a looser (more permissive) threshold. A good starting value for exploratory searches is ~1.3, which yields a threshold of ~0.4 Å for a 10-atom system.

double _adaptive_floor

The floor value, or minimum threshold, for the adaptive mechanism.

This is the most critical parameter for tailoring the check to the specific scientific goal. It prevents the threshold from becoming overly restrictive (“crippling”) for very large systems.