Neighbor Lists#

Examples demonstrating efficient O(N) neighbor list construction using GPU-accelerated cell list algorithms.

These examples show how to:

Build neighbor lists for single and batched systems
Use dense or sparse COO output formats
Inspect Torch cost-model dispatch estimates
Request compact source rows with target_indices
Return per-neighbor vectors and distances, including differentiable geometry
Compute inline Lennard-Jones pair energies and forces with pair_fn
Detect when neighbor lists need rebuilding
Optimize performance with torch.compile
Integrate with molecular dynamics workflows

Simple Neighbor List Example

Simple Neighbor List Example

Batch Neighbor List Example

Batch Neighbor List Example

Neighbor List Rebuild Detection Example

Neighbor List Rebuild Detection Example

Torch.compile Performance Benefits Example

Torch.compile Performance Benefits Example

JAX Neighbor List Example

JAX Neighbor List Example

Targeted Lennard-Jones Pair Outputs

Targeted Lennard-Jones Pair Outputs