# NVIDIA ALCHEMI Toolkit-Ops GPU-accelerated computational kernels for molecular dynamics simulations and atomic-scale modeling. Built on NVIDIA Warp, this toolkit provides high-performance primitives for neighbor list construction, dispersion corrections, and other operations critical to atomistic workflows. ## Key Capabilities - O(N) cell list algorithms for neighbor list construction - DFT-D3(BJ) dispersion corrections with environment-dependent C6 coefficients - Ewald and particle mesh Ewald (PME) methods for electrostatic calculations - Batch processing for multiple systems with heterogeneous parameters - Native PyTorch tensor support with `torch.compile` compatibility - Dense or sparse COO output formats for graph neural networks ## Who Is This For? ML Researchers : Integrate high-performance neighbor lists and energy corrections into graph neural network pipelines. Method Developers : Access low-level Warp kernels to build custom atomistic workflows. Computational Chemists : Add GPU-accelerated dispersion corrections to DFT calculations. [Get started →](userguide/about/install) ## User Guide ```{toctree} :maxdepth: 2 userguide/index ``` ## Examples ```{toctree} :maxdepth: 2 examples/index ``` ## Benchmarks ```{toctree} :maxdepth: 2 benchmarks/index ``` ## API ```{toctree} :maxdepth: 2 API ```