SimulationsΒΆ
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