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atomag

README.md

Atom AG

Building Atomistic Intelligence
We build machine‑learned interatomic potentials (MLIP) and ML‑accelerated DFT to make materials modelling faster and more reliable.

Status

e3nn-mlx is WORKING now!
gxtb-torch is WORKING for non-periodic systems!
pikala, an opensource version of Skala, WIP

Get in touch

Email: contact [] atom.li

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  1. e3nn-mlx e3nn-mlx Public

    MLX port of e3nn

    Python 1

  2. gxtb-torch gxtb-torch Public

    Torch implementation of https://github.com/grimme-lab/g-xtb/

    Python 8 1

  3. pikala pikala Public

    Opensource implementation of Skala https://aka.ms/SkalaDFT

    Python 3

  4. py-gcp py-gcp Public

    python implementation of gCP, even faster

    Python 1

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