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StrainRelief 0.4

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@erwallace erwallace released this 26 Jun 07:53
· 1 commit to main since this release
0.4
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Learn about vigilant mode.
  • Inclusion of NNP ASE calcualtors is more modular, making it easier to add your own.
  • Meta's FairChem e-SEN NNP from OMol25 has been added giving a significant performance boost! Requested access here.
  • Improved hydra configurations mean model.model_paths now only has to be specified once.
  • Our paper has been published in the Journal of Chemical Information and Modelling!
  • We have written a RAG chatbot to answer questions about the code, paper and any of its references.
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