Mol2Mat.

Optimise molecular structures, search conformers and compare energies. Analyse orbitals, charges and vibrational spectra, starting from names, SMILES, drawings or existing 3D structures.

Run molecular and periodic-crystal DFT calculations with JDFTx in the browser. Examine energies, forces and stress, and relax atomic positions and unit cells. Each task specifies its supported systems and method conditions.

Predict ranked product candidates with ASKCOS and consult reported reaction conditions and references. Use concentration–time data with VTNA to compare kinetic curves and analyse empirical reaction orders.

Search multistep retrosynthetic routes with AiZynthFinder, connecting target molecules to a searchable starting-material stock. Precursors can continue into molecular calculations. Reported reaction pathways remain available alongside model-generated routes.

Calculate powder XRD and inspect crystal structures and diffraction peaks. Compare materials properties, analyse spectra, fit experimental curves and evaluate measurement uncertainty.

Local calculation records retain inputs, methods, parameters and results for restoration, comparison and export. Structures and results remain available for use in subsequent tools. Engine downloads, name resolution and open-data searches connect as needed.

Open databases provide compound, reaction, crystal and materials records. Entries retain their sources and reported conditions, distinguishing experimental data, calculated results and model predictions.

Mol2Mat was independently founded, designed and developed by Felix Fei, spanning browser ports of scientific engines, numerical validation, performance optimisation and product design. Technical articles document methods, measured results and ongoing research.