What Is Live, and What Is Not Yet
Live, partial or planned, with the reason beside each. No dates promised, no capability claimed before it passes its checks.
| Capability | Status | Detail |
|---|---|---|
| Hartree-Fock (RHF, UHF), STO-3G, 6-31G, def2 to Kr | Live | Energy, optimise, frequencies, scan, orbitals |
| DFT: LDA, BLYP, PBE, HF-LYP, D2 Dispersion, RI-J | Live | Energies, analytic gradients, optimisation, frequencies, scans |
| Structure Files MOL, SDF, PDB | Live | Read and write, V2000 and V3000 |
| Kohn-Sham Wavefunction Stability | Live | Engine 0.7.12: internal, RKS to UKS and real to complex tests |
| Element Data Re-Verified (CIAAW 2024, AME2020) | Partial | Engine 0.7.13, rolling out |
| Cheminformatics | Live | Properties, similarity, substructure, clustering, conformers |
| Model Systems on Grids | Live | Grids, models, tunnelling, wavepackets, anharmonic |
| Thermochemistry (RRHO) and IR Spectra | Live | 298.15 K values, broadened spectra, comparison with experiment |
| Structures and Structure Checks | Live | Molecules table, parity, close contacts, bonding checks |
| Clean Up, Atom Typing | Partial | Engine ready with MMFF94; app steps being switched over |
| Biomolecules, Crystals, Surfaces, Polymers | Planned | Structures sub-tabs, with Materials Science |
| Molecular Mechanics MMFF94 | Live | Complete since 0.7.0; UFF awaits verified data |
| Clusters, Phase 1 | Live | Pools of servers with a scheduler and dashboard |
| Hybrid Functionals (B3LYP, PBE0), RI-J Gradients, XDM Dispersion | Planned | Next in the build order |
| Molecular Dynamics | Planned | Design written: thermostats, ensembles |
| Reaction Kinetics | Planned | Design written |
| Materials, Virtual Screening, QM/MM | Planned | Not started or architecture only |
| MP2, Coupled Cluster, CASSCF, ECPs, TD-DFT, NMR, Solvation | Planned | Listed as gaps GAP-003 to GAP-009 |
| Semiempirical, Tight-Binding, Machine-Learned Potentials | Planned | Listed as gaps GAP-023 and GAP-024 |
| AMBER, CHARMM, OPLS, GAFF, PME, Free Energy | Planned | Listed as gaps GAP-015 to GAP-019 |
| Transition-State Search, IRC, NEB | Planned | Listed as gap GAP-021 |
| Split Computations Across Servers | Live | Frequencies, scans and conformers split into parts |
| Multi-GPU, HPC Over a Fast LAN | Design Only | Needs suitable hardware to test |
Next Engine Releases
The order set by the AiMolSim team on 2026-10-19. Each release ships only after its source papers are read and its results pass their checks, so no dates are given.
0.7.14 B3LYP
Both published variants as explicit choices, never a silent default.
0.7.15 PBE0
Plus Löwdin charges and Mayer bond orders.
0.7.16 Thermochemistry
RRHO thermochemistry computed inside the engine.
0.7.17 IEF-PCM
Implicit solvation by the polarisable continuum model.
0.7.18 TS and IRC
Transition-state search and intrinsic reaction coordinates.
The Capability Gap Register
Inside Chemistry Lab, administrators can open a register of what the engine cannot yet do compared with frontier theory, software, hardware and data. Members see a short Capabilities and Limits view.
- 51 gaps, each with a severity, a priority and a plan phase; 15 were added on 2026-10-18 for the new domain sub-areas
- Source references with DOIs checked in Crossref on a recorded date
- Planned badges appear on module pages, tools and the method ladder
- Export as CSV, JSON, PDF or Word
Roadmap Questions
Why publish a roadmap with gaps?
Do you give dates?
What comes first?
Will DFT results be validated the same way?
Run Your Next Molecule Through AiMolSim
Start with a small molecule and a single energy calculation. Every number comes with its method, its basis and where it ran.