crystract: Crystallographic Information File (CIF) Data Processing Tools
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).
| Version: |
1.0.1 |
| Depends: |
R (≥ 3.5.0) |
| Imports: |
data.table, dplyr, stringr, future, future.apply, geometry |
| Suggests: |
DT, ggplot2, htmlwidgets, knitr, plotly, rmarkdown, testthat (≥ 3.0.0) |
| Published: |
2026-05-28 |
| DOI: |
10.32614/CRAN.package.crystract |
| Author: |
Don Ngo  [aut,
cre],
Anirudh Prabhu
[aut],
Julia-Maria Hubner
[aut] |
| Maintainer: |
Don Ngo <dngo at carnegiescience.edu> |
| License: |
GPL (≥ 3) |
| URL: |
https://prabhulab.github.io/ml-crystals/ |
| NeedsCompilation: |
no |
| Materials: |
README, NEWS |
| CRAN checks: |
crystract results |
Documentation:
Downloads:
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