# Mol2Mat

> Access 120M+ chemical and crystal records and 50+ free tools for molecular calculations, synthesis planning, material properties and experimental data analysis.

## Search and calculate

- [Scientific Tools](https://mol2mat.com/tools): 50+ free scientific tools: molecular modelling, synthesis planning, curve fitting, uncertainty, mechanics, diffusion, phase equilibria and optics.
- [Substance Search](https://mol2mat.com/compounds): Search 100M+ chemical structures, properties and identifiers. Connect substance records to reported reactions, 3D structures and molecular calculations.
- [Reaction Search](https://mol2mat.com/reactions): Search experimental and biochemical reactions. Compare reagents, conditions and yields across records, with procedures and original publications.
- [Material Properties](https://mol2mat.com/materials): Search crystal structures and thermal, optical and elastic data. Compare material properties by temperature, wavelength and crystal direction.
- [Molecular Calculations](https://mol2mat.com/tools/molecular): GFN2-xTB geometry optimisation and CREST conformer search in your browser. Generate 3D molecules and compare calculated energies and atomic charges.
- [Retrosynthesis](https://mol2mat.com/tools/retrosynthesis): AI retrosynthesis with AiZynthFinder: generate multistep candidate routes from a target molecule and a starting-material stock, then inspect each step.
- [Reaction Progress](https://mol2mat.com/tools/reaction-progress): Analyse multiple kinetic experiments with VTNA and Auto-VTNA. Estimate empirical reaction orders and compare concentration profiles and same-excess runs.
- [Crystal Response](https://mol2mat.com/tools/crystal-response): Relax atoms and unit cells under pressure with MatterSim. Compare crystal volume, density and static enthalpy; export relaxed structures and response data.
- [Synthesis Pathways](https://mol2mat.com/pathway): Connect reported reactions into multistep synthesis pathways. Compare routes to a target molecule and inspect the conditions and sources behind each step.
- [Reaction Maps](https://mol2mat.com/schemes): Explore connected reaction networks from starting materials to products. Trace transformations, reagents and conditions across an interactive map.

## Material data

- [Crystal Structures](https://mol2mat.com/materials/crystals): Search crystal structures from Alexandria, COD and JARVIS. Inspect atomic geometry, symmetry and computed properties, then calculate diffraction patterns.
- [Elastic Properties](https://mol2mat.com/materials/elastic): Compare measured and calculated elastic properties from NIST and AFLOW. Explore stiffness tensors, directional Young’s modulus and elastic anisotropy.
- [Optical Constants](https://mol2mat.com/materials/optical): From published optical constants to reflection and absorption: compare refractive index and extinction spectra, then calculate wavelength-dependent response.
- [Cryogenic Properties](https://mol2mat.com/materials/thermal): Evaluate NIST thermal conductivity, heat capacity, expansion and elastic-modulus models by temperature. Compare cryogenic material grades and export data.
- [Polymers](https://mol2mat.com/materials/polymers): Compare polymer grades using NIST thermal models, published optical constants and manufacturer data. Connect material selection with tensile-data analysis.
- [Optoelectronics](https://mol2mat.com/materials/optoelectronics): Compare published OLED efficiency and lifetime, film photophysics and transistor transport. Analyse how molecular structure and device conditions shape results.

## Sources and discovery

- [About](https://mol2mat.com/about): Data sources, calculation methods and citation.
- [XML sitemap](https://mol2mat.com/sitemap.xml)
- [Machine-readable catalogue](https://mol2mat.com/machine/index.json): JSON index with a separate JSON document for every public reference page, including content, source links and structured data.
- [Reference records](https://mol2mat.com/llms-full.txt)
- [Robots policy](https://mol2mat.com/robots.txt)