Explore Reaction Paths and Binding Sites
- Discover reaction paths for hydrohalogenation
- Find water dissociation paths on an oxide surface
- Screen adsorption sites on Pt(111)
- Explore cluster-growth pathways
- Use Process Search to find minima and connecting saddle points
- Use Basin Hopping to search for low-energy minima
- Use Saddle Search to find nearby transition states
- Refine an energy landscape with a higher-level engine or tighter settings
- Identify and label binding sites on surfaces and clusters
How PES Exploration works
- Start from a structure: provide a molecule, cluster, surface, or periodic system.
- Choose the search job: use Process Search, Basin Hopping, Saddle Search, Landscape Refinement, or Binding Sites.
- Explore the PES: AMS sends explorers across the potential energy surface using the selected engine for energies and gradients.
- Build the energy landscape: local minima, saddle points, energies, and connections are stored and visualized in AMSmovie.
- Refine the results: re-optimize selected minima and transition states with a more accurate engine or tighter settings.
Recent improvements
AMS2026 adds Gibbs free-energy calculations for periodic systems within the harmonic approximation, integrated with PES Exploration for thermodynamic profiling of periodic energy landscapes.
