As a Ph. D. student in a computational chemistry research group involving crystallography, I’m very familiar with many of the features and functions that crystallography groups need from a molecular editor. Although Avogadro 2 has some basic unit cell building and visualizing, it is missing a lot of key functions that crystallographers use in Avogadro 1. Identifying the spacegroup of a crystal, converting a crystal to a conventional or primitive cell, symmetrizing a crystal, and filling a unit cell are all important features that crystallographers need when working with crystals. Thus, while being careful to avoid licensing issues with external libraries, my primary goal is to advance the materials applications in Avogadro 2 by first incorporating these features that were present in Avogadro 1 and then eventually incorporating new features that can be useful for crystallographers.



Patrick Avery


  • Marcus D. Hanwell