Add explanation for the H-H curve

metatensor · Sep 25, 2024 · 52ffa9a · 52ffa9a
1 parent ee028dc
commit 52ffa9a
Showing 1 changed file with 7 additions and 0 deletions.
diff --git a/examples/zbl/dimers.py b/examples/zbl/dimers.py
@@ -112,3 +112,10 @@
 plt.legend()
 plt.tight_layout()
 plt.show()
+
+# %%
+#
+# It can be seen that all the dimer curves include a strong repulsion
+# at short distances, which is due to the ZBL contribution. Even the H-H dimer,
+# whose ZBL correction is very weak, would show a strong repulsion closer to
+# the origin (here, we only plotted starting from a distance of 0.5 Å).