reciprocalspaceship: a Python library for crystallographic data analysis.

Publication Type:

Journal Article


J Appl Crystallogr, Volume 54, Issue Pt 5, p.1521-1529 (2021)


<p>Crystallography uses the diffraction of X-rays, electrons or neutrons by crystals to provide invaluable data on the atomic structure of matter, from single atoms to ribosomes. Much of crystallography&#39;s success is due to the software packages developed to enable automated processing of diffraction data. However, the analysis of unconventional diffraction experiments can still pose significant challenges - many existing programs are closed source, sparsely documented, or challenging to integrate with modern libraries for scientific computing and machine learning. Described here is , a Python library for exploring reciprocal space. It provides a tabular representation for reflection data from diffraction experiments that extends the widely used library with built-in methods for handling space groups, unit cells and symmetry-based operations. As is illustrated, this library facilitates new modes of exploratory data analysis while supporting the prototyping, development and release of new methods.</p>