CPU-based neighbor list construction in Rust for atomistic simulations.
Given a set of atomic positions and a periodic unit cell, find all atom pairs within a cutoff distance — a core primitive for molecular dynamics and machine learning interatomic potentials.
- Full triclinic cell support — fractional-coordinate binning handles arbitrary lattice vectors, not just orthorhombic boxes
- Per-axis PBC —
pbc: [bool; 3]enables bulk, slab, wire, and isolated geometries in a single interface - Zero dependencies
| Algorithm | Complexity | Description |
|---|---|---|
naive |
O(N²) | All-pairs with image enumeration. Used as ground truth. |
cell_list |
O(N) | Fractional-space binning with perpendicular-height-based bin counts. |
Both algorithms share the same test suite to guarantee equivalence.