How reactionmechanismgenerator/rmg-py works
RMG generates chemical reaction mechanisms for specified reaction systems; Arkane is a companion workflow for deriving thermodynamic and kinetic properties from quantum-chemistry calculations. The graph shows their main runtime entry points, the documented capability branches, and shared chemical, database, and property-model layers. Some subsystem links rely on SOURCE INDEX references or the README rather than full source excerpts; unsampled internals and uncertain call direction are not expanded.
Main entry points: arkane/main.py Arkane entry · rmg/main.py RMG entry · species.py Species · thermo.py Thermo evaluation
Components 26
Mechanism generation
- RMG entry
rmgpy/rmg/main.py - RMG input
rmgpy/rmg/input.py - Mechanism model
rmgpy/rmg/model.py - Reaction systems
rmgpy/rmg/main.py - QM estimation
rmgpy/qm/main.py
Arkane calculations
- Arkane entry
arkane/main.py - Quantum chemistry adapters
arkane/ess - Statistical mechanics
arkane/statmech.py - Thermo evaluation
arkane/thermo.py - Kinetics evaluation
arkane/kinetics.py - Pressure dependence
arkane/pdep.py - Arkane output
arkane/output.py
Chemical databases
- Database framework
rmgpy/data/base.py - Kinetics databases
rmgpy/data/kinetics - Database collection
rmgpy/data/rmg.py - Thermo database
rmgpy/data/thermo.py - Solvation database
rmgpy/data/solvation.py
Chemical model
- Elements
rmgpy/molecule/element.py - Molecular graphs
rmgpy/molecule/molecule.py - Molecular fragments
rmgpy/molecule/fragment.py - Group structures
rmgpy/molecule/group.py - Species
rmgpy/species.py - Reactions
rmgpy/reaction.py - Units and quantities
rmgpy/quantity.py
Other components
- User
- Quantum chemistry software
Connections 36
- User → RMG entry: starts job
- User → Arkane entry: starts calculation
- RMG entry → RMG input: loads input
rmgpy/rmg/main.py - RMG entry → Mechanism model: runs generation
rmgpy/rmg/main.py - RMG entry → Reaction systems: executes systems
rmgpy/rmg/main.py - RMG entry → Database collection: loads databases
rmgpy/rmg/main.py - RMG entry → Kinetics databases: uses kinetics data
rmgpy/rmg/main.py - RMG entry → QM estimation: invokes QM
rmgpy/rmg/main.py - Mechanism model → Reactions: uses reactions
rmgpy/rmg/model.py - Mechanism model → Species: tracks species
rmgpy/rmg/model.py - RMG entry → Thermo database: uses thermo data
rmgpy/rmg/main.py - Arkane entry → Statistical mechanics: calculates statmech
arkane/main.py - Arkane entry → Thermo evaluation: evaluates thermo
arkane/main.py - Arkane entry → Kinetics evaluation: evaluates kinetics
arkane/main.py - Arkane entry → Pressure dependence: evaluates pressure dependence
arkane/main.py - Arkane entry → Database framework: loads databases
arkane/main.py - Arkane entry → Kinetics databases: uses libraries
arkane/main.py - Arkane entry → Thermo database: uses thermo data
arkane/main.py - Statistical mechanics → Quantum chemistry adapters: uses adapters
arkane/statmech.py - Quantum chemistry adapters → Quantum chemistry software: reads calculations
- Arkane entry → Arkane output: writes results
arkane/main.py - Database collection → Database framework: uses framework
rmgpy/data/rmg.py - Kinetics databases → Database framework: uses framework
rmgpy/data/kinetics/library.py - Kinetics databases → Reactions: uses reactions
rmgpy/data/kinetics/library.py - Thermo database → Database framework: uses framework
rmgpy/data/thermo.py - Thermo database → Species: uses species
rmgpy/data/thermo.py - Thermo evaluation → Database collection: gets databases
- Thermo evaluation → Solvation database: applies solvation
- Molecular graphs → Elements: uses elements
rmgpy/molecule/__init__.py - Molecular fragments → Molecular graphs: converts to
rmgpy/molecule/fragment.py - Molecular fragments → Group structures: uses groups
rmgpy/molecule/fragment.py - Species → Molecular graphs: stores structures
rmgpy/species.py - Species → Molecular fragments: uses fragments
rmgpy/species.py - Reactions → Species: uses species
rmgpy/reaction.py - Species → Units and quantities: uses quantities
rmgpy/species.py - Thermo evaluation → Species: evaluates species