Geometry Optimization (relax)

Performs steepest-descent structural relaxation to find local minimum energy conformations.

Usage

atoma relax <TARGET> [OPTIONS]

Options

• --max-steps <STEPS>: Maximum minimization iterations (default: 500)
• --tolerance <TOL>: Convergence gradient force tolerance in $\text{eV}/\text{\AA}$ (default: 1e-4)
• -o, --output <PATH>: Destination path to save relaxed atomic coordinates in .xyz format

Example Output

============================================================
 Atoma Headless Molecular Relaxation (Steepest Descent)
============================================================
 Target:             Water (H2O) (H2O)
 Initial Energy U0:  0.004608 eV
 Max Steps:          500
 Gradient Tolerance: 0.000100 eV/A
------------------------------------------------------------
 Optimization Status: CONVERGED
 Iterations Taken:    32
 Final Energy U_min:  0.000192 eV
 Energy Delta ΔU:     -0.004416 eV (-95.83%)
 Final Max Force:     0.057346 eV/A
============================================================