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crystract  

Crystallographic Information File (CIF) Data Processing Tools
View on CRAN: Click here


Download and install crystract package within the R console
Install from CRAN:
install.packages("crystract")

Install from Github:
library("remotes")
install_github("cran/crystract")

Install by package version:
library("remotes")
install_version("crystract", "1.0.0")



Attach the package and use:
library("crystract")
Maintained by
Don Ngo
[Scholar Profile | Author Map]
All associated links for this package
First Published: 2026-03-20
Latest Update: 2026-03-20
Description:
Provides a suite of functions to parse Crystallographic Information Files (.cif), extracting essential data such as chemical formulas, unit cell parameters, atomic coordinates, and symmetry operations. It also includes tools to calculate interatomic distances, identify bonded pairs using various algorithms (minimum_distance, brunner_nn_reciprocal, econ_nn, crystal_nn), determine nearest neighbor counts, and calculate bond angles. The package is designed to facilitate the preparation of crystallographic data for further analysis, including machine learning applications in materials science. Methods are described in: Brunner (1977) <doi:10.1107/S0567739477000461>; Hoppe (1979) <doi:10.1524/zkri.1979.150.14.23>; O'Keeffe (1979) <doi:10.1107/S0567739479001765>; Shannon (1976) <doi:10.1107/S0567739476001551>; Pan et al. (2021) <doi:10.1021/acs.inorgchem.0c02996>; Pauling (1960, ISBN:978-0801403330).
How to cite:
Don Ngo (2026). crystract: Crystallographic Information File (CIF) Data Processing Tools. R package version 1.0.0, https://cran.r-project.org/web/packages/crystract. Accessed 13 Sep. 2026.
Previous versions and publish date:
(2026-07-09 07:29), 1.0.0 (2026-03-20 12:50), 1.0.1 (2026-05-28 20:30)
Other packages that cited crystract R package
View crystract citation profile
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Complete documentation for crystract
Functions, R codes and Examples using the crystract R package
Full crystract package functions and examples
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