TorchSim: An efficient atomistic simulation engine in PyTorch

Understand

We introduce TorchSim, an open-source atomistic simulation engine tailored for the Machine Learned Interatomic Potential (MLIP) era.

• By rewriting core atomistic simulation primitives in PyTorch, TorchSim can achieve orders of magnitude acceleration for popular MLIPs.
• Unlike existing molecular dynamics packages, which simulate one system at a time, TorchSim performs batched simulations that efficiently utilize modern GPUs by evolving multiple systems concurrently.
• TorchSim supports molecular dynamics integrators, structural relaxation optimizers, both machine-learned and classical interatomic potentials (such as Lennard-Jones, Morse, soft-sphere), batching with automatic memory management, differentiable simulation, and integration with popular materials informatics tools.