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v0.1.0

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@chrbrunk chrbrunk released this 02 Jun 10:28
· 12 commits to main since this release
v0.1.0
c6d315f

Initial release with the following features:

  • Implemented model architectures: MACE, NequIP and ViSNet
  • Dataset preprocessing
  • Training of MLIP models
  • Batched inference with trained MLIP models
  • MD simulations with MLIP models using JAX-MD and ASE simulation backends
  • Energy minimizations with MLIP models using the same simulation backends
  • Fine-tuning of pre-trained MLIP models (only for MACE)
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