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).