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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

  • 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
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