From 8ad02f0a5d984c10cb0aa75135e5ce18fd3c1fa9 Mon Sep 17 00:00:00 2001 From: Sangjoon Bob Lee Date: Sun, 10 Nov 2024 21:21:06 -0500 Subject: [PATCH] Clarify Figure 1 description and refer to it under `Examples` section --- paper.md | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/paper.md b/paper.md index d9dd58d..db8d3ce 100644 --- a/paper.md +++ b/paper.md @@ -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