Simulations

This module contains all code related to simulations (e.g., MD or energy minimizations).

• Simulation Engine: Interface
• Simulation Config
• Simulation State
• Simulation Enums
• Create graph from ASE atoms for JAX-MD
• JAX-MD Simulation Engine
• JAX-MD Simulation Config
• ASE Simulation Engine
• MLIP ASE Calculator
• ASE Simulation Config
• Temperature scheduling
• Batched inference
• NEB Simulation Engine
• NEB Simulation Config
• Metadynamics Simulation Engine
• Metadynamics Simulation Config
• Metadynamics Potential Configs