mat-md-monitors

What problem does it solve?

This Skill prevents wasted compute and unreliable results by detecting molecular dynamics instabilities early and terminating simulations safely before trajectories diverge or thermodynamic/transport properties become meaningless.

Core Features & Use Cases

• Real-time stability monitoring: Uses ASE callbacks integrated into the run_md tool for zero-latency stopping when monitors trigger (e.g., explosion, equilibration, overshoot, volume instability, or diffusion convergence).
• Targeted convergence checks: Stops based on temperature/potential energy stabilization and diffusion diffusivity relative-error thresholds for a chosen specie.
• Temperature quenching support: Implements linear temperature ramps to move from temperature to temperature_end over a specified number of steps using thermostat-compatible updates.

Quick Start

Use the mat-md-monitors skill to run an ASE molecular dynamics simulation with monitor=True and a monitor_type such as "explosion" and "equilibration" so unstable or non-converged trajectories stop automatically.