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ceriottm committed Jun 14, 2024
1 parent 43af4a0 commit 29df162
Showing 1 changed file with 5 additions and 8 deletions.
13 changes: 5 additions & 8 deletions examples/roy-gch/roy-gch.py
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# Interactive visualization
# ^^^^^^^^^^^^^^^^^^^^^^^^^
#
# You can also visualize the hull with ``chemiscope``.
# This runs only in a notebook, and
# requires having the ``chemiscope`` package installed.
# You can also visualize the hull with ``chemiscope`` in a juptyer notebook.
#

cs = chemiscope.show(
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# %%
#
# Save chemiscope file
# Save chemiscope file in a format that can be shared and viewed on `chemiscope.org`
cs.save("roy_ch.json.gz")

# %%
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# %%
# Visualize in ``chemiscope``. This runs only in a notebook, and
# requires having the ``chemiscope`` package installed.
# Visualize in a ``chemiscope`` widget

for i, f in enumerate(structures):
for j in range(len(pca_features[i])):
f.info["pca_" + str(j + 1)] = pca_features[i, j]
structure_properties = chemiscope.extract_properties(structures)
structure_properties.update({"per_atom_energy": energy, "hull_energy": dch_dist})

# saves a chemiscope file for visualization
# You can save a chemiscope file to disk (for viewing on chemiscope.org)

chemiscope.write_input(
"roy_gch.json.gz",
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# %%
#
# open an interactive viewer
# ... and also load one as an interactive viewer

chemiscope.show_input("roy_gch.json.gz")

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