cusp-ai-oss/kUPS

Differentiable, Hardware Accelerated, Molecular Dynamics

Torch-native, batchable, atomistic simulations.

ALCHEMI Toolkit-Ops is a collection of optimized batch kernels to accelerate computational chemistry and material science workflows.

OpenMM is a toolkit for molecular simulation using high performance GPU code.

A batteries-included toolkit for the GPU-accelerated OpenMM molecular simulation engine.

SchNetPack - Deep Neural Networks for Atomistic Systems

ALCHEMI Toolkit is a developer toolkit for accelerating training and inference for AI in chemistry and material science.

AI-enhanced computational chemistry

An open-source Python package for creating fast and accurate interatomic potentials.