Quick start

Install UPET with pip:

pip install upet

Then run a single-point energy and force evaluation on a bulk silicon cell using the ASE-compatible UPETCalculator:

from upet.calculator import UPETCalculator
from ase.build import bulk

atoms = bulk("Si", cubic=True, a=5.43, crystalstructure="diamond")
calculator = UPETCalculator(model="pet-mad-s", version="1.5.0", device="cpu")
atoms.calc = calculator

energy = atoms.get_potential_energy()
forces = atoms.get_forces()

The first call downloads the model checkpoint from the HuggingFace repository and caches it locally, so subsequent calls are fast.

Next steps

  • See Installation for the full list of installation methods (PyPI, GitHub, uv, pinning a specific version).

  • See Usage for the complete feature surface: ASE workflows, batched evaluation with metatrain, LAMMPS, i-PI, TorchSim, and GROMACS.

  • See Available models for the list of available pre-trained models and their recommended use cases.