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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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Copyright © 2026, Arslan Mazitov, Filippo Bigi, Matthias Kellner, Paolo Pegolo, Davide Tisi, Guillaume Fraux, Sergey Pozdnyakov, Philip Loche, Michele Ceriotti
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