v0.1.0 - Initial Release
Pre-release
Pre-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.