EZGA

EZGA is an independently developed framework for exploring candidate structures through agents, populations, and generations. These tutorials cover running EZGA through SODA’s parallel execution and data-collection infrastructure.

Start with installation and SODA basics if you need a build or an introduction to the runtime.

Examples

Start with a small lattice relaxation to learn how EZGA’s population settings, calculator, and starting structures fit together.

Example

What you will do

Requirements

FCC argon with Lennard–Jones

Relax an FCC supercell, run one evolutionary generation with cell-strain mutations, and inspect the best lattice.

EZGA-enabled build, ASE, and CPU cores. No external model file or GPU.

Inputs live in the repository’s examples/ezga/ directories. Copy the files specified in the walkthrough into a separate run directory and edit those copies for your calculation.

Native settings and integration limits

Some native EZGA parameters are not supported by the SODA integration. For example, descriptor-based hashing is unavailable, and native snapshot restart and filesystem population storage are replaced by SODA’s HDF5 persistence. Use SODA’s --loadrun for restarts. The settings page lists specific parameters and their alternatives; these limits concern running EZGA through SODA, not EZGA’s standalone capabilities.

More tutorials on multiple agents, population design, and advanced search settings are coming soon.

Settings, custom factories, and analysis