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Clarify Figure 1 description and refer to it under Examples section
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bobleesj authored Nov 11, 2024
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Expand Up @@ -94,11 +94,13 @@ limited programming experience and no background in computational materials
science or chemistry. By simplifying user interactions while maintaining robust
functionality, `cifkit` enables a broader range of scientists to leverage
computational tools for complex tasks—such as extracting geometry-based
polyhedra descriptors from atomic sites. The full installation process can be
executed via a Jupyter notebook, accessible through the Google Colab URL
polyhedra descriptors from atomic sites. As shown in Figure 1, `cifkit` provides
a higher-level function to visualize the atomic site coordination geometry from a single .cif file
using the `Cif` object. It also provides an overview of multiple .cif files through the the `CifEnsemble` object.
The full installation process can be executed via a Jupyter notebook, accessible through the Google Colab URL
provided in the official documentation.

![Atomic site coordination geometry (left) and distribution based on coordination number (right)](docs/assets/img/ErCoIn-histogram-combined.png)
![Atomic site coordination geometry from a single .cif file (left) and distribution of coordination numbers obtained from an ensemble of .cif files (right)](docs/assets/img/ErCoIn-histogram-combined.png)

```python
from cifkit import Cif, Example
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