diff --git a/examples/graph_exploration.ipynb b/examples/graph_exploration.ipynb index 42c241ee..883625b2 100644 --- a/examples/graph_exploration.ipynb +++ b/examples/graph_exploration.ipynb @@ -689,7 +689,7 @@ }, { "cell_type": "markdown", - "id": "3977fb73", + "id": "b9ed2135", "metadata": {}, "source": [ "Very similarly, we can send the model to an MLIAPInterface for the LAMMPS molecular dynamics code, which is very useful for highly parallel simulations." @@ -901,16 +901,18 @@ }, { "cell_type": "markdown", - "id": "214056a6", + "id": "651589d4", "metadata": {}, "source": [ "The features above can be intermixed, for example, building an ASE calculator using the ensemble module." ] }, { - "cell_type": "markdown", - "id": "d6e9549a", + "cell_type": "code", + "execution_count": null, + "id": "cd193b24", "metadata": {}, + "outputs": [], "source": [ "from hippynn.interfaces.ase_interface import HippynnCalculator" ] @@ -922,14 +924,16 @@ "metadata": {}, "outputs": [], "source": [ - "ensemble_calculator =HippynnCalculator(ensemble_T.mean)" + "ensemble_calculator = HippynnCalculator(ensemble_T.mean)" ] }, { "cell_type": "code", "execution_count": null, "id": "cde6addd", - "metadata": {}, + "metadata": { + "scrolled": false + }, "outputs": [], "source": [ "visualize_graph_module(ensemble_calculator.module)"