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
1---2name: phase-transition-23description: 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.4---5
6---
7name: phase-transition
8description: Phase Transitions (6 sub-skills: amorphous-structure, melting-point-coexistence, metadynamics, mpmorph-melting, order-parameter, phase-diagram)
9---
10
11# Phase Transitions
12
13Melting point determination, amorphous structure generation, free energy surface exploration via metadynamics, and solid-solid phase transition analysis using molecular dynamics and energy-based methods.
14
15## Sub-Skills
16
17| Sub-Skill | Directory | Description |
18|---|---|---|
19| MPMorph Melting | `mpmorph-melting/` | Melting point determination via heating curves, Lindemann criterion, two-phase coexistence, and liquid structure analysis (ASE+MACE or LAMMPS) |
20| Amorphous Structure | `amorphous-structure/` | Amorphous/glassy structure generation via melt-quench MD; structural analysis (RDF, coordination, bond angles, structure factor); glass transition temperature |
21| Melting Point Coexistence | `melting-point-coexistence/` | Melting point via solid-liquid coexistence method (two-phase simulation); more accurate than heating curves; MACE or LAMMPS |
22| 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 |
23
24## Method Decision Guide
25
26```
27What phase transition property do you need?
28
29Melting point / melting temperature?
30 --> mpmorph-melting/ (heating curve or Lindemann criterion)
31 --> melting-point-coexistence/ (solid-liquid coexistence, more accurate)
32
33Liquid structure (RDF, diffusion, viscosity)?
34 --> mpmorph-melting/ (high-temperature MD above Tm)
35
36Amorphous / glassy structure generation?
37 --> amorphous-structure/ (melt-quench protocol)
38
39Glass transition temperature (Tg)?
40 --> amorphous-structure/ (volume vs T during quench)
41
42Structural analysis of disordered phase (RDF, coordination, bond angles)?
43 --> amorphous-structure/ (post-processing tools)
44
45Free energy surface / barrier for rare events (phase transition, diffusion, reaction)?
46 --> metadynamics/ (well-tempered metadynamics with ASE+MACE or LAMMPS+PLUMED)
47
48Free energy landscape along structural order parameters (Q4, Q6)?
49 --> metadynamics/ (Steinhardt CV with PLUMED)
50
51Quick screening vs. publication accuracy?
52 Quick --> ASE + MACE (both sub-skills support this)
53 Publication --> LAMMPS with validated potential (mpmorph-melting/) or larger MACE supercells
54```
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