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v0.1.0 - Initial Release

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@SantiagoMorandi SantiagoMorandi released this 06 Nov 15:30
· 95 commits to main since this release

This is the first public release of care-crn.

Features

  • Automated generation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis for CHON reactions.
  • Energy evaluator interfaces to GAME-Net-UQ and MLIPs: MACE, FAIRChem-v1, PETMAD, Orb-v2, and SevenNet.
  • Mean-field microkinetic simulation solvers via Julia and SciPy.
  • Tutorial notebooks for getting started.