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.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.