Nine Domains, One Honest Map
The whole scope of computational chemistry in one workspace, with every sub-area marked Live, Partial or Planned.
From Quantum Mechanics to Molecular Discovery
Sub-areas running in the engine today
Built in part, or waiting for verified data
Each with what it waits for, in the gap register
The Domain Map
Green is live, amber is partial, grey is planned.
Quantum Mechanics
Electronic structure, from Hartree-Fock up.
- Hartree-Fock (RHF, UHF) (live)
- Geometry Optimisation (live)
- Model Systems (live)
- Wavefunction and Density Analysis (partial)
- Quantum Properties (partial)
- Basis Sets and Effective Core Potentials (partial)
- Density Functional Theory (live)
- Post-Hartree-Fock (MP2, CCSD, CCSD(T)) (planned)
- Multireference (CASSCF, NEVPT2) (planned)
- Excited States (planned)
- Semiempirical and Tight Binding (planned)
Molecular Mechanics
Force fields and classical energies.
- Force Fields (MMFF94, UFF) (partial)
- Energy Minimisation (live)
- Conformational Analysis (live)
- Energy Decomposition (partial)
- Nonbonded Interaction Analysis (planned)
- Parameterisation (planned)
Molecular Dynamics
Motion over time.
- Simulation Setup (box, solvent, ions, PME) (planned)
- Equilibration (planned)
- Production (planned)
- Enhanced Sampling (planned)
- Trajectories (planned)
- Dynamics Analysis (planned)
Hybrid and Multiscale
Several levels of theory in one model.
- QM/MM (planned)
- Ab Initio Molecular Dynamics (planned)
- Coarse-Grained Modelling (planned)
- Embedding (planned)
- Reactive Dynamics (planned)
Reactions and Catalysis
How molecules change.
- Reaction Builder (planned)
- Reaction Pathways (NEB, IRC) (planned)
- Transition States (planned)
- Reaction Networks (planned)
- Kinetics (TST, RRKM) (planned)
- Catalytic Cycles and Microkinetics (planned)
- Electrochemistry (planned)
Thermodynamics
Energies that decide equilibrium.
- Thermochemistry (RRHO) (live)
- Equilibrium Constants (planned)
- Free Energy (FEP, TI, BAR) (planned)
- Phase Behaviour (planned)
- Solvation Free Energy (planned)
Spectroscopy
Spectra compared with experiment.
- IR (harmonic) (live)
- Spectral Comparison (live)
- Raman (planned)
- UV-Vis (planned)
- NMR (planned)
- EPR (planned)
- X-ray Absorption and Emission (planned)
- Optical Properties (planned)
Materials Science
Periodic solids and surfaces.
- Electronic Bands and Density of States (planned)
- Phonons (planned)
- Surfaces and Defects (planned)
- Mechanical Properties (planned)
- Thermal Properties (planned)
- Phase Stability (planned)
Molecular Discovery
Finding the right candidate.
- Property Screening (partial)
- Virtual Screening (planned)
- Molecular Docking (planned)
- Binding Affinity (planned)
- Candidate Ranking (planned)
- Generative Molecular Design (planned)
Source: AiMolSim team domain review, 2026-10-18. Cheminformatics is a separate live module that feeds Property Screening.
The Order We Build In
Each step is a release gate that unlocks the next. No dates, no shortcuts.
- Done (0.7.0): verified MMFF94 parameter tables, unlocking minimisation and conformer search
- Done (0.7.5): pure-functional DFT with analytic gradients and def2 basis sets; next: hybrid functionals
- Analytic Hessians, transition states and IRC: Reactions, Thermodynamics and Raman
- Molecular dynamics with PME: free energy, phase behaviour, QM/MM and ab initio dynamics
- Solvation: electrochemistry and binding affinity
- Post-Hartree-Fock and multireference methods
- Periodic systems for Materials Science
- Docking and screening at scale
- Hybrid methods, coarse-grained and reactive force fields, generative design
Domain Questions
Why show planned sub-areas at all?
How do sub-areas become live?
Is Cheminformatics one of the nine?
Will my study show all nine domains as tabs?
Run Your Next Molecule Through AiMolSim
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