4.3 Article

reciprocalspaceship: a Python library for crystallographic data analysis

Journal

JOURNAL OF APPLIED CRYSTALLOGRAPHY
Volume 54, Issue -, Pages 1521-1529

Publisher

INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S160057672100755X

Keywords

X-ray crystallography; data analysis; Python

Funding

  1. Searle Scholarship Program [SSP-2018-3240]
  2. GeorgeW. Merck Fund of the New York Community Trust [338034]
  3. National Science Foundation Graduate Research Fellowship [DGE1745303]
  4. National Institute of General Medical Sciences, NIH [P30 GM124165]
  5. US Department of Energy (DOE) Office of Science User Facility [DE-AC0206CH11357]

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Crystallography utilizes crystal diffraction of X-rays, electrons, or neutrons to obtain valuable data on atomic structure, but analysis of unconventional diffraction experiments can still pose challenges.
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'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 reciprocalspaceship, a Python library for exploring reciprocal space. It provides a tabular representation for reflection data from diffraction experiments that extends the widely used pandas 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.

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