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UPET
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Contents

  • Quick start
  • Installation
  • Usage
    • ASE interface
    • Batched evaluation with metatrain
    • LAMMPS
    • i-PI
    • TorchSim
    • GROMACS
  • Available models
  • Fine-tuning
  • API reference
  • Examples
    • ASE simulations
      • Energy and forces
      • Geometry optimization (LBFGS)
      • NPT molecular dynamics
      • NVE molecular dynamics
      • NVT molecular dynamics
  • Miscellaneous
  • Frequently Asked Questions
  • How to cite
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UsageΒΆ

UPET integrates with the following atomistic simulation engines and tools. Click a tile below for the corresponding guide.

ASE
../_images/logo-ase.png
ASE interface
metatrain
../_images/logo-metatrain.png ../_images/logo-metatrain-dark.png
Batched evaluation with metatrain
LAMMPS
../_images/logo-lammps.png
LAMMPS
i-PI
../_images/logo-ipi.png
i-PI
TorchSim
../_images/logo-radical-ai.png
TorchSim
GROMACS
../_images/logo-gromacs.svg
GROMACS
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ASE interface
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Installation
Copyright © 2026, Arslan Mazitov, Filippo Bigi, Matthias Kellner, Paolo Pegolo, Davide Tisi, Guillaume Fraux, Sergey Pozdnyakov, Philip Loche, Michele Ceriotti
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