NEBScape

NEBScape is an independently developed workflow for exploring surface reactions, including minima hopping and reaction pathways. These tutorials cover running NEBScape 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

Follow the surface-reaction example to prepare a slab and reaction list, run minima hopping and pathway searches, and inspect the resulting NEB bands.

Example

What you will do

Requirements

Surface reactions with MACE

Prepare surface-reaction inputs, run with MACE-MH-1, and inspect pathways and barriers.

NEBScape-enabled build, MACE Python dependencies, a compatible GPU/APU, and the model checkpoint.

Inputs live in examples/nebscape/surface_reactions/. The walkthrough points to the files to copy into a separate run directory; edit those copies for your calculation.

Native settings and integration limits

Native process-launch and file-output parameters such as autopara_info, num_python_subprocesses, and workdir cannot be passed through neb_settings_json. SODA manages task execution and result storage. Use the exposed scientific settings and SODA’s launch options instead. The settings page also explains limits on converting Python callbacks and calculator objects. These are integration limits, not limits of standalone NEBScape.

More tutorials on preparing reaction inputs and tuning pathway selection are coming soon.

Settings and analysis

  • NEBScape settings: configure placement selection, minima hopping, endpoint pairing, NEB, and the ASE calculator.

  • Analyzing NEBScape output: follow workflow progress, distinguish candidate bands from final images, and inspect barriers.