Examples Gallery

This gallery contains examples demonstrating the capabilities of ALCHEMI Toolkit-Ops. Each example is a fully executable Python script that showcases different features of the library, from basic neighbor list construction to advanced dispersion corrections.

All examples are designed to run on both CPU and GPU, automatically detecting available hardware. The code can be downloaded as Python scripts or Jupyter notebooks.

Interactions

Examples demonstrating GPU-accelerated computation of atomic interactions, including DFT-D3 dispersion corrections with environment-dependent C6 coefficients.

These examples show how to:

• Compute dispersion energies and forces for molecules

• Process batches of crystal structures

• Integrate with PyTorch for differentiable workflows

DFT-D3 Dispersion Correction for a Molecule

DFT-D3 Dispersion Correction for a Molecule

DFT-D3 Dispersion Correction for Batched Crystals

DFT-D3 Dispersion Correction for Batched Crystals

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