| name | phase-transition |
| description | Phase Transitions (6 sub-skills: amorphous-structure, melting-point-coexistence, metadynamics, mpmorph-melting, order-parameter, phase-diagram) |
Phase Transitions
Melting point determination, amorphous structure generation, free energy surface exploration via metadynamics, and solid-solid phase transition analysis using molecular dynamics and energy-based methods.
Sub-Skills
| Sub-Skill | Directory | Description |
|---|
| MPMorph Melting | mpmorph-melting/ | Melting point determination via heating curves, Lindemann criterion, two-phase coexistence, and liquid structure analysis (ASE+MACE or LAMMPS) |
| Amorphous Structure | amorphous-structure/ | Amorphous/glassy structure generation via melt-quench MD; structural analysis (RDF, coordination, bond angles, structure factor); glass transition temperature |
| Melting Point Coexistence | melting-point-coexistence/ | Melting point via solid-liquid coexistence method (two-phase simulation); more accurate than heating curves; MACE or LAMMPS |
| Metadynamics | metadynamics/ | Free energy surface exploration via well-tempered metadynamics; bias potential on collective variables (distance, coordination number, volume, Steinhardt Q6); ASE+MACE or LAMMPS+PLUMED; FES reconstruction and convergence analysis |
Method Decision Guide
What phase transition property do you need?
Melting point / melting temperature?
--> mpmorph-melting/ (heating curve or Lindemann criterion)
--> melting-point-coexistence/ (solid-liquid coexistence, more accurate)
Liquid structure (RDF, diffusion, viscosity)?
--> mpmorph-melting/ (high-temperature MD above Tm)
Amorphous / glassy structure generation?
--> amorphous-structure/ (melt-quench protocol)
Glass transition temperature (Tg)?
--> amorphous-structure/ (volume vs T during quench)
Structural analysis of disordered phase (RDF, coordination, bond angles)?
--> amorphous-structure/ (post-processing tools)
Free energy surface / barrier for rare events (phase transition, diffusion, reaction)?
--> metadynamics/ (well-tempered metadynamics with ASE+MACE or LAMMPS+PLUMED)
Free energy landscape along structural order parameters (Q4, Q6)?
--> metadynamics/ (Steinhardt CV with PLUMED)
Quick screening vs. publication accuracy?
Quick --> ASE + MACE (both sub-skills support this)
Publication --> LAMMPS with validated potential (mpmorph-melting/) or larger MACE supercells
