struct gpr::neb::GPNEBResult

Result of GP-NEB optimization.

#include <GPNEB.h>
 
struct GPNEBResult {
    // fields
 
    std::unique_ptr<NEBPath> path;
    bool converged = false;
    int oracle_calls = 0;
    int outer_iterations = 0;
    int max_energy_image = 0;
    double barrier_energy = 0.0;
    std::vector<double> max_force_history;
};