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Final fix on typo on manuscripts
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bobleesj authored Nov 10, 2024
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Expand Up @@ -64,7 +64,7 @@ generating and running atomistic simulations.

`cifkit` distinguishes itself from existing libraries by offering higher-level
functions and variables that allow solid-state synthesists to obtain intuitive
and measurable properties impactful properties. It facilitates the visualization
and measurable properties of interest. It facilitates the visualization
of coordination geometry from each site using four coordination determination
methods and extracts physics-based features like volume and packing efficiency,
which are crucial for structural analysis in machine learning tasks. Moreover,
Expand All @@ -80,8 +80,8 @@ preprocessing, and analyzing the distribution of underlying CIF files. It
systematically addresses common issues in CIF files from databases, such as
incorrect loop values and missing fractional coordinates, by standardizing and
filtering out ill-formatted files. The package also preprocesses atomic site
labels, transforming labels like 'M1' to 'Fe1' in files with atomic mixing for
improved visualization and pattern matching. Beyond error correction, `cifkit`
labels, transforming labels such as 'M1' into 'Fe1' in files with atomic mixing for
enhanced visualization and pattern matching. Beyond error correction, `cifkit`
offers functionalities to copy, move, and sort files based on attributes such as
coordination numbers, space groups, unit cells, and shortest distances. It
excels in visualizing and cataloging CIF files, organizing them by supercell
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# Applications

`cifkit` has been used for research conducted at academic and national
laboratories for crystal structural analysis and machine learning studies. CIF
laboratories for crystal structure analysis and machine learning studies. CIF
Bond Analyzer (CBA) utilizes `cifkit` to extract coordination geometry
information for newly a discovered phase [@tyvanchuk_crystal_2024]. The
information for a newly discovered phase [@tyvanchuk_crystal_2024]. The
Structure Analysis/Featurizer (SAF) employs `cifkit` to construct and extract
physics-based geometric features for binary and ternary compounds
[@jaffal_composition_2024]. Furthermore, geometric features generated with
Expand All @@ -167,7 +167,8 @@ properties explored in [@lee_machine_2024].
We acknowledge the initial testing done by Nishant Yadav, Siddha Sankalpa Sethi,
and Arnab Dutta from the Indian Institute of Technology, Kharagpur. We also
thank Emil Jaffal, Danila Shiryaev, and Alex Vtorov from CUNY Hunter College for
testing. We acknowledge Fabian Zills for his recommendations on Python tooling.
their testing efforts. We acknowledge Fabian Zills for his recommendations on
Python tooling.

We thank the developers of the following dependencies:

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