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spozdn authored Apr 19, 2024
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Ecosystem
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.. image:: /figures/pet_ecosystem_figure.svg
.. image:: /figures/ecosystem.svg
:alt: Ecosystem overview
:align: center


"`LAMMPS <https://www.lammps.org/#gsc.tab=0>`_, `i-pi <https://ipi-code.org/i-pi/>`_, and `ASE.MD <https://wiki.fysik.dtu.dk/ase/ase/md.html>`_ are molecular simulation engines.

`MTM <https://github.com/lab-cosmo/metatensor-models>`_ enables the creation of a single interface for models such as PET to use them immediately in multiple simulation engines. Currently, this is implemented for LAMMPS and ASE.MD, with plans to extend it to additional engines in the future.

All MD interfaces are currently under development and are not stable. The :bash:`pet_train` and :bash:`pet_run` scripts are now semi-stable.
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[1] Sergey Pozdnyakov, and Michele Ceriotti 2023. Smooth, exact rotational symmetrization for deep learning on point clouds. In Thirty-seventh Conference on Neural Information Processing Systems.

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