AmorphGen · SilentStars

Documentation: smtg-bham.github.io/AmorphGen

AmorphGen exposes three workflows. Pick the one that matches your starting point:

#	Workflow	CLI flag	Starting point
1	Random generation	`--random-gen`	Composition only
2	Melt-quench (MQ)	(default) or `--mq-ensemble`	Crystalline input
3	Hybrid	`--hybrid-ensemble`	Directory of disordered structures

1. Random generation (`--random-gen`)

Composition  (e.g. "In2O3*16"  or  In=32,O=48)
                           │
   ┌───────────────────────▼────────────────────────┐
   │     Auto-derive  minsep, density, target CN    │
   └───────────────────────┬────────────────────────┘
   ┌───────────────────────▼────────────────────────┐
   │                   Random atoms                 │
   └───────────────────────┬────────────────────────┘
   ┌───────────────────────▼────────────────────────┐
   │          Optional relax  (--relax)             │
   └───────────────────────┬────────────────────────┘
       N amorphous structures  (.xyz / .vasp / .cif)

1. Random generation (--random-gen)

2. Melt-quench (MQ)

1. Random generation (`--random-gen`)