Conformer generation, EHT, PM3, GFN-xTB, UV-Vis sTDA, IR, NMR, ML properties, force fields — Rust, Python, TypeScript, CLI (v0.5.0)
60+ conformers/second, parallel batch via rayon, zero C++ dependencies. ~2 MB binary.
0.064 Å avg RMSD vs RDKit. 846 CSD torsion patterns. 100% stereo validation.
**NEW v0.6** — HF-3c Engine, EHT (all elements), PM3 (NDDO SCF, thermochemistry), GFN-xTB (25 elements, ultra-fast).
**NEW v0.5** — UV-Vis sTDA with oscillator strengths (Gaussian/Lorentzian broadening), IR via numerical Hessian (3N modes, ZPVE, km/mol intensities), ¹H/¹³C NMR with HOSE codes + Karplus ³J-couplings.
Wolfsberg-Helmholtz Hamiltonian, Löwdin orthogonalization, HOMO/LUMO gaps, population analysis, dipole moments.
Coulomb ESP grids (red/white/blue mapping), total/per-atom DOS with Gaussian smearing, volumetric orbital grids, Marching Cubes isosurfaces.
**NEW v0.6** — ANI Neural Network exact replication for energies/forces. Plus 17 descriptors, LogP, solubility, Lipinski Ro5.
UFF (50+ elements + TM) and MMFF94 (Halgren 14-7 vdW, quartic/cubic bends, Fourier torsions).
Kabsch SVD and quaternion-based Coutsias 2004. RMSD after optimal superposition.
Periodic unit cells, SBU topology, MOF-type framework crystal structure generation.
Native Rust, PyO3 (Python), WASM (TypeScript/JS, browser/Node.js/Deno/Bun), and CLI.
Complete theoretical foundations with mathematical derivations, SVG diagrams, and step-by-step pipeline explanations for every module.
