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
Batch processing for multiple systems with heterogeneous parameters
Native PyTorch tensor support with
torch.compilecompatibilityDense 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.