.. _sphx_glr_examples_neighborlist:

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



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    <div class="sphx-glr-thumbcontainer" tooltip="This example demonstrates how to use the basic neighbor list functions in nvalchemiops on random systems. We&#x27;ll cover:">

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  .. image:: /examples/neighborlist/images/thumb/sphx_glr_01_simple_neighbor_list_thumb.png
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  :ref:`sphx_glr_examples_neighborlist_01_simple_neighbor_list.py`

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      <div class="sphx-glr-thumbnail-title">Simple Neighbor List Example</div>
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    <div class="sphx-glr-thumbcontainer" tooltip="This example demonstrates how to use the batch neighbor list functions in nvalchemiops with multiple molecular and crystalline systems. We&#x27;ll cover:">

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  .. image:: /examples/neighborlist/images/thumb/sphx_glr_02_batch_neighbor_list_thumb.png
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  :ref:`sphx_glr_examples_neighborlist_02_batch_neighbor_list.py`

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      <div class="sphx-glr-thumbnail-title">Batch Neighbor List Example</div>
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    <div class="sphx-glr-thumbcontainer" tooltip="This example demonstrates how to use rebuild detection functions in nvalchemiops to efficiently determine when neighbor lists need to be reconstructed during molecular dynamics simulations. We&#x27;ll cover:">

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  .. image:: /examples/neighborlist/images/thumb/sphx_glr_03_rebuild_neighborlist_detection_thumb.png
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  :ref:`sphx_glr_examples_neighborlist_03_rebuild_neighborlist_detection.py`

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      <div class="sphx-glr-thumbnail-title">Neighbor List Rebuild Detection Example</div>
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    <div class="sphx-glr-thumbcontainer" tooltip="This example demonstrates the significant performance benefits of using torch.compile with nvalchemiops neighbor list routines in a realistic molecular dynamics simulation. We&#x27;ll cover:">

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  .. image:: /examples/neighborlist/images/thumb/sphx_glr_04_neighbors_list_torch_compile_performance_thumb.png
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  :ref:`sphx_glr_examples_neighborlist_04_neighbors_list_torch_compile_performance.py`

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      <div class="sphx-glr-thumbnail-title">Torch.compile Performance Benefits Example</div>
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.. toctree::
   :hidden:

   /examples/neighborlist/01_simple_neighbor_list
   /examples/neighborlist/02_batch_neighbor_list
   /examples/neighborlist/03_rebuild_neighborlist_detection
   /examples/neighborlist/04_neighbors_list_torch_compile_performance