# 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](../install.md) and
[SODA basics](concepts.md) 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](nebscape-mace.md) | 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.

:::{admonition} Native settings and integration limits
:class: tip

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](nebscape-settings.md#unsupported-and-redirected-settings)
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](nebscape-settings.md): configure placement selection,
  minima hopping, endpoint pairing, NEB, and the ASE calculator.
- [Analyzing NEBScape output](nebscape-analysis.md): follow workflow progress,
  distinguish candidate bands from final images, and inspect barriers.

```{toctree}
:maxdepth: 1
:hidden:

nebscape-mace
nebscape-settings
nebscape-analysis
```

## References and project links

Jung, H., et al. “From global optimization to transition state search: an
automated workflow for surface reaction barriers.” *npj Computational
Materials* **12**, 300 (2026).
[doi:10.1038/s41524-026-02298-1](https://doi.org/10.1038/s41524-026-02298-1).

Upstream project and source code: [NEBScape on GitLab](https://gitlab.mpcdf.mpg.de/hjung/nebscape).

Cite NEBScape for its scientific methods and software, and SODA for the
supporting infrastructure used in the calculation. See
[Citing SODA](../citations.md) for the corresponding references and those for
the potential or model used.