Automatic generation of crystal structure descriptions.
copied from cf-post-staging / robocrysRobocrystallographer is a tool to generate text descriptions of crystal structures. Similar to how a real-life crystallographer would analyse a structure, robocrystallographer looks at the symmetry, local environment, and extended connectivity when generating a description. The package includes utilities for identifying molecule names, component orientations, heterostructure information, and more...
