# --------------------------------------------
# CITATION file created with {cffr} R package
# See also: https://docs.ropensci.org/cffr/
# --------------------------------------------
 
cff-version: 1.2.0
message: 'To cite package "crystract" in publications use:'
type: software
license: GPL-3.0-or-later
title: 'crystract: Crystallographic Information File (CIF) Data Processing Tools'
version: 1.0.1
doi: 10.32614/CRAN.package.crystract
abstract: '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) <https://doi.org/10.1107/S0567739477000461>;
  Hoppe (1979) <https://doi.org/10.1524/zkri.1979.150.14.23>; O''Keeffe (1979) <https://doi.org/10.1107/S0567739479001765>;
  Shannon (1976) <https://doi.org/10.1107/S0567739476001551>; Pan et al. (2021) <https://doi.org/10.1021/acs.inorgchem.0c02996>;
  Pauling (1960, ISBN:978-0801403330).'
authors:
- family-names: Ngo
  given-names: Don
  email: dngo@carnegiescience.edu
  orcid: https://orcid.org/0009-0001-2779-2146
- family-names: Prabhu
  given-names: Anirudh
  email: aprabhu@carnegiescience.edu
  orcid: https://orcid.org/0000-0002-9921-6084
- family-names: Hubner
  given-names: Julia-Maria
  email: julia-maria.huebner@tu-dresden.de
  orcid: https://orcid.org/0000-0003-2048-6629
repository: https://prabhulab.r-universe.dev
commit: 7d55348a44ed982de9a3db77a0b067e639e60b27
url: https://prabhulab.github.io/ml-crystals/
date-released: '2026-06-03'
contact:
- family-names: Ngo
  given-names: Don
  email: dngo@carnegiescience.edu
  orcid: https://orcid.org/0009-0001-2779-2146