• License: MIT
• Home: https://github.com/hackingmaterials/robocrystallographer
• Development: https://github.com/hackingmaterials/robocrystallographer
• Documentation: https://hackingmaterials.lbl.gov/robocrystallographer/
• 7373 total downloads
• Last upload: 17 days and 13 hours ago

Description

Robocrystallographer 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...