ASE-BasinHopping

Official Resources

• Homepage: https://wiki.fysik.dtu.dk/ase/ase/optimize.html#basinhopping
• Documentation: https://wiki.fysik.dtu.dk/ase/ase/optimize.html#basinhopping
• Source Repository: https://gitlab.com/ase/ase
• License: GNU Lesser General Public License v2.1

Overview

ASE-BasinHopping is the implementation of the basin-hopping global optimization algorithm within the Atomic Simulation Environment. It automates the process of finding the global minimum structure by combining Monte Carlo sampling of local minima with local relaxation steps.

Scientific domain: Global optimization, structure prediction
Target user community: ASE users, cluster researchers

Theoretical Methods

• Basin-Hopping
• Monte Carlo sampling
• Local minimization

Capabilities (CRITICAL)

• Global optimization of atomic configurations
• Cluster structure prediction
• Adsorbate placement optimization
• Integration with any ASE calculator

Sources: ASE documentation

Inputs & Outputs

• Input formats: Python script, ASE Atoms object
• Output data types: Optimized structure, trajectory

Interfaces & Ecosystem

• ASE: Native integration
• Calculators: Any ASE-supported code

Workflow and Usage

from ase.optimize.basin import BasinHopping
from ase.calculators.emt import EMT
from ase.build import bulk

atoms = bulk('Cu') * (2, 2, 2)
atoms.calc = EMT()
bh = BasinHopping(atoms, temperature=100 * k, dr=0.5)
bh.run(100)

Performance Characteristics

• Efficient for finding global minima in complex landscapes
• Parallelizable (multiple runs)

Application Areas

• Clusters
• Surface science
• Defect searching

Verification & Sources

Primary sources:

1. ASE Documentation: https://wiki.fysik.dtu.dk/ase/

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Website: ACTIVE
• Documentation: AVAILABLE
• Source: OPEN (GitLab)
• Applications: Basin hopping, global optimization