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mat-melting-point

Calculate melting temperature via NVE solid-liquid coexistence molecular dynamics.

144|21|Updated Jan 8, 2026
Search Tags:#DFT#melting point#molecular dynamics#phase identification#materials simulation#MLIP#coexistence method
One-click install
npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-melting-point
Or copy as Structured Prompt for Agent▼
Please help me install this Agent Skill.
Skill: mat-melting-point
Source: https://github.com/learningmatter-mit/AtomisticSkills/tree/main/.agents/skills/mat-melting-point
Command: npx skills add https://github.com/learningmatter-mit/AtomisticSkills --skill mat-melting-point

SYSTEM DOCUMENTATION & REQUIREMENTS

💡 This Skill requires ase, pymatgen, numpy, json, argparse, time, os, pandas, subprocess, and includes scripts (resource) components.

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.

Frequently Asked Questions about mat-melting-point

High-intent search queries and answers about installing and using this skill.

FAQPage Schema
How do I calculate the melting temperature of a bulk material using molecular dynamics?▼

To calculate the melting temperature, this Skill equilibrates a solid–liquid interface in an NVE molecular dynamics simulation until coexistence behavior emerges, then averages the temperature over the final stable trajectory portion.

How does the coexistence method work for phase identification in materials simulation?▼

The coexistence method works by stacking a solid supercell and a melted liquid supercell into an interface, then running NVT thermalization and NVE production MD with an MLIP to validate coexistence and estimate the melting temperature.

How do I set up a solid-liquid interface for melting point estimation?▼

You set up the interface by first creating solid and liquid supercells from a crystal CIF, stacking them along a chosen axis, and then performing ionic relaxation with cell relaxation to reduce artificial interface energy.

Can I use machine learning interatomic potentials (MLIP) for melting temperature simulation?▼

Yes, this Skill uses an MLIP-driven coexistence approach, applying MLIP latent atomic features to estimate solid fraction and verify phases during the molecular dynamics simulation.

Does this coexistence MD approach support phase verification for inorganic materials?▼

Yes, this Skill applies to atomistic materials research workflows for inorganic and similar condensed-phase systems, using projected latent atomic features to validate solid, liquid, and coexistence phases.

Why does the NVE molecular dynamics simulation need an auto-termination monitor?▼

The NVE molecular dynamics simulation needs an auto-termination monitor to track temperature and potential energy stability, automatically stopping the run when melting conditions are reached and coexistence is validated.

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