kUPS
kUPS demo

A toolkit for building high-performance molecular simulations on JAX

kUPS provides composable, differentiable primitives — samplers, potentials, and propagators — with hardware acceleration on CPU, GPU, and TPU.

Documentation | Quick Start | Features | Examples

License Python JAX

Installation

Standard Installation 
pip install kups
GPU Support 
pip install kups[cuda]
Development 
git clone https://github.com/cusp-ai-oss/kups.git
cd kUPS
uv sync

Quick Start

[!TIP] The repository includes example applications built with kUPS in the examples/ directory.

Monte Carlo Simulation (GCMC) 
cd examples
kups_mcmc_rigid mcmc_rigid.yaml
Molecular Dynamics (Lennard-Jones) 
cd examples
kups_md md_lj_argon_nvt.yaml

Features

Simulation Methods

  • Monte Carlo — NVT and GCMC ensembles with translation, rotation, reinsertion, and exchange moves
  • Molecular Dynamics — NVE, NVT, NPT ensembles
  • Geometry Optimization — FIRE and L-BFGS relaxation

Force Fields & Potentials

  • Lennard-Jones potential
  • Coulomb interactions (Ewald summation)
  • Harmonic bonds and angles
  • Morse potential
  • MACE and UMA ML force fields

Core Capabilities

  • Composable — shared propagator interface; methods and potentials snap together freely
  • Batched — run thousands of independent simulations as vectorized computations

Performance & Integration

  • GPU-native — JIT-compiled on CPU, GPU, and TPU with no code changes
  • Differentiable — full automatic differentiation via JAX
  • PyTorch interop — bring PyTorch models into JAX via Tojax

Documentation

Full documentation is available at cusp-ai-oss.github.io/kUPS.

Building docs locally

To build the docs locally run ./docs/scripts/build.sh, which executes and renders all documentation notebooks and generates API pages in markdown.

./docs/scripts/build.sh           # build into site/
./docs/scripts/build.sh --serve   # serve with live updates on http://127.0.0.1:8000

Citation

If you use kUPS in your research, please cite:

@software{kups2026,
  author = {Gao, Nicholas
    and K{\"o}hler, Jonas
    and Hanke, Felix
    and Ramanan, Anita
    and Moubarak, Elias
    and Morrow, Joe
    and de Haan, Pim
    and Openshaw, Hannah
    and Welling, Max
    and CuspAI Team},
  title = {kUPS - a universal particle simulation toolkit},
  year = {2026},
  url = {https://github.com/cusp-ai-oss/kups}
}

License

Apache License 2.0 — see LICENSE.

Project links

Data verified by PyPI on Jul 30, 2026
Data provided by the project maintainers, verified at the time the release was uploaded to PyPI.

Key dates

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  • Released:
Newer release available (1.0.5)

1 maintainer

PyPI data
Data sourced directly from PyPI's database.
Avatar for ngao-cusp from gravatar.com ngao-cusp

Credits

Author/Maintainer: Nicholas Gao

GitHub Statistics

Data verified by PyPI on Jul 30, 2026
The GitHub source repository was provided by the project maintainers and verified by PyPI at the time of upload. Stars, forks, and open issues/PRs are derived from that repository and have not been independently verified.

License expression

Apache-2.0
View SPDX License List

Requires

Python <3.15, >=3.12

Provides Extra

cuda hf mace uma

Tags

computational-chemistry computational-physics jax machine-learning-force-field mlff molecular-dynamics molecular-simulation monte-carlo

Classifiers

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