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Expand Up @@ -16,18 +16,23 @@ Quickstart simulation using pre-trained models

1. First, install OCP in a fresh python environment using one of the approaches in [installation documentation](INSTALL).
2. See what pre-trained potentials are available

```{code-cell} ipython3
from ocpmodels.models.model_registry import available_pretrained_models
print(available_pretrained_models)
```

3. Choose a checkpoint you want to use and download it automatically! We'll use the GemNet-OC potential, trained on both the OC20 and OC22 datasets.

```{code-cell} ipython3
from ocpmodels.models.model_registry import model_name_to_local_file
checkpoint_path = model_name_to_local_file('GemNet-OC OC20+OC22', local_cache='/tmp/ocp_checkpoints/')
checkpoint_path
```

4. Finally, use this checkpoint in an ASE calculator for a simple relaxation!
```

```{code-cell} ipython3
from ocpmodels.common.relaxation.ase_utils import OCPCalculator
from ase.build import fcc111, add_adsorbate
from ase.optimize import BFGS
Expand All @@ -52,4 +57,6 @@ plot_atoms(slab, axs[0]);
plot_atoms(slab, axs[1], rotation=('-90x'))
axs[0].set_axis_off()
axs[1].set_axis_off()
```
```

To learn more about what this simulation means and how it fits into catalysis, see the [catalysis tutorial](tutorials/intro)!
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