Scientific Python tools for computational geometry of periodic structures.
DeloneCommons develops reusable packages for crystallography, molecular crystals, periodic graphs, and Voronoi/Laguerre methods. The focus is on small, composable tools that can support larger workflows in computational chemistry, structural analysis, and materials modeling.
| Repository | Status | Purpose |
|---|---|---|
pyvoro2 |
beta | Python interface for 2D/3D Voronoi and power/Laguerre tessellations, including periodic-boundary support and topology utilities |
pbcgraph |
alpha | Translation-labeled periodic graphs on integer lattices, with exact infinite-lift connectivity semantics |
atomref |
usable | Curated atomic reference data for geometry and structure-analysis workflows |
powerfit |
research | Reproducible materials for inverse fitting of power-diagram weights from separator constraints |
The organization is centered on computational geometry and periodic-structure infrastructure, with crystallographic applications as the main scientific driver.
Maintained by Ivan Yu. Chernyshov.
