mat-melting-point

What problem does it solve?

This Skill determines a material’s thermodynamic melting temperature by simulating a solid–liquid interface and equilibrating it under molecular dynamics until coexistence behavior emerges.

Core Features & Use Cases

• Solid–liquid coexistence setup: Builds a solid supercell and a melted liquid supercell, then stacks them into an interface along a chosen axis.
• Density-matching interface relaxation: Relaxes the combined interface using an ionic relaxation with cell relaxation to reduce artificial interface energy.
• Phase verification with latent-feature classification: Uses MLIP latent/atomic features to estimate solid fraction for solid, liquid, and coexistence validation.
• NVT thermalization + NVE production with auto-termination monitor: Runs NVT to thermalize velocities and then NVE production with a melting monitor to stop when melting conditions are reached.
• Melting temperature estimation: Computes melting temperature by averaging temperature over the final portion of the NVE trajectory once coexistence is validated.

Quick Start

Ask the AI to run the mat-melting-point Skill end-to-end on your input crystal CIF by first creating solid and liquid supercells, stacking them into an interface, relaxing the interface, then running NVT thermalization followed by NVE coexistence MD with the built-in melting monitor.