SOLUTIONS
Mechanism discovery, activation barriers, and spectra prediction — from first-principles physics at 3,600,000× the speed of DFT. 100% mechanism accuracy across 168,000 parameter combinations. Every result traceable. No ML. No fitted models.
From hypothesis to synthesis plan.
Predict the dominant mechanism (SN1/SN2/E1/E2) for a given substrate, nucleophile, leaving group, and solvent. 100% accuracy on validated benchmark.
Quantitative barrier estimates at 5.72 kJ/mol MAE — DFT-competitive accuracy, delivered instantly.
IR, UV-Vis, and NMR predictions with peak assignment. Validate expected products before synthesis.
Solution-phase accuracy. Move beyond gas-phase approximations to model real reaction conditions.
Compare competing pathways by thermodynamic and kinetic favorability to predict selectivity.
Every prediction includes mechanistic audit trail. Results are deterministic and independently verifiable.
FluxMateria predicts reaction outcomes from first-principles physics. Every mechanism classification and barrier estimate is a deterministic calculation that you can trace, audit, and reproduce.
No neural networks. No fitted rate rules. No reaction database lookups. Mechanism predictions derive from molecular geometry and fundamental physics — nothing else. Novel reactions work on day one.
Every mechanism classification, every barrier estimate has full provenance. Trace any prediction back through the physics to understand exactly why that pathway was favored. Same input, same output, every time.
DFT-competitive accuracy at interactive speed. Explore reaction parameter spaces — substrates, solvents, leaving groups — that would take months of DFT compute.
Modular tools for reaction prediction and chemical analysis.
Interactive control-surface steering for SN1/SN2/E1/E2. Official barrier validation: GOLD 154/154 direct Ea passes and SILVER 1255/1323 Arrhenius-derived passes.
Learn moreUV-Vis (6.2% error, 50 molecules), IR (<1% error, 32 NIST molecules), NMR (0.3-0.5 ppm MAE), Raman. ~25ms per prediction.
Learn more0.71 logS MAE on 1,128 ESOL compounds. 30+ solvents (protic, aprotic polar, nonpolar). ~10ms per molecule.
Learn more29 reaction types at 3.1% MAE. 200 specific reactions at 0.119% MAE. Retrosynthetic analysis, disconnection patterns, reagent recommendations. <50ms per plan.
Learn moreMarcus theory + FLUX tunneling corrections. 26/26 tests passing. Through-bond decay constant matches literature ranges. 2–3× tunneling enhancement. ~150ms per pair.
Learn moreElectronic transition predictions, absorption maxima, and extinction coefficients. 6.2% mean error across 50 validated molecules.
Learn moreSystematic evaluation across substrates, solvents, and reaction conditions.
Predict pathways and selectivity before committing to synthesis.
Specify substrate, nucleophile/base, leaving group, and solvent
Predict dominant mechanism (SN1/SN2/E1/E2)
Compute activation barriers and rate constants
Generate expected spectra for products
Evaluate competing pathways and selectivity
Export analysis with full mechanistic provenance
Bring your reaction systems. We'll show you what FluxMateria predicts.
No account needed. Enter reaction parameters and see mechanism predictions with barrier estimates and full provenance.
Try it now →Test FluxMateria on your own reaction systems and compare against your experimental data.
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