Module dynamics 

Structs

MdFrame

One trajectory frame for molecular-dynamics sampling.

MdTrajectory

Full trajectory output for exploratory molecular dynamics.

NebImage

One image (node) on a simplified NEB path.

NebPathResult

Simplified NEB output for low-cost pathway exploration.

Functions

compute_simplified_neb_path

Build a simplified NEB-like path using linear interpolation and spring-coupled relaxation.

simulate_velocity_verlet_uff

Run short exploratory molecular dynamics using Velocity Verlet and optional Berendsen NVT.