ase-atomistic

What problem does it solve?

This Skill helps you create and run atomistic simulations by turning atomic structures into actionable calculations for relaxation, transition states, dynamics, and post-processing analysis.

Core Features & Use Cases

• Structure building: Generate bulk, surfaces, molecules, and clusters for simulation-ready atomic models.
• Geometry optimization: Relax structures using force-based minimization with common optimizers and optional constraints.
• Reaction pathways and dynamics: Find minimum energy paths via NEB and simulate time evolution with molecular dynamics.
• Trajectory and property analysis: Compute and visualize RDF, MSD, and RMSD from generated trajectories, plus run vibration calculations for molecules (numerical Hessian workflows).
• Use Case: Create a Pt(111) surface model, relax it, adsorb a CO molecule at multiple sites, compare adsorption energies, and identify the most stable configuration.

Quick Start

Use the ase-atomistic skill to set up an ASE model for a surface plus adsorbate, run geometry relaxations with constraints, and compute energies to estimate adsorption stability.