crystract
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).
- A definition of coordination and its relevance in the structure types AlB2and NiAs
- A proposed rigorous definition of coordination number
- Benchmarking Coordination Number Prediction Algorithms on Inorganic Crystal Structures
- Effective coordination numbers (ECoN) and mean fictive ionic radii (MEFIR)
- Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
This page was built for software: crystract
