Reciprocal Space Station

The Hekstra lab is proud to be a key part of Reciprocal Space Station, an organization developing open-source software for crystallography. Check out the organization website for more information and a complete list of software packages. We're especially proud of the following two packages that began in our lab:

ReciprocalSpaceship

ReciprocalSpaceship provides a pandas-style interface for analyzing and manipulating reflection data from crystallography experiments. Using this library, it is possible to interactively work with crystallographic data in Python, enabling easy integration with modern scientific computing libraries. ReciprocalSpaceship is intended to support the rapid prototyping of new crystallographic methods and custom analyses while maintaining clear and performant code. For more details, see the package documentation, or read about it in our paper.

careless

As outlined in our paper, careless is a modern, Bayesian, deep-learning based model for merging and scaling reflections from a variety of crystallographic data sources. For more details about the model, and to look at the source code and try it out yourself, see the GitHub page for careless here.

SBGrid

Publically available diffraction datasets from our lab are available through our page on the SBGrid Consortium here.

Other

Other public code can be found at our lab GitHub page here