A Unified Platform for Materials Discovery

One-Click Simulations, On-Demand HPC, and Secure Data Management

Crafting Tomorrow's Materials Today

Designing Materials at the Atomic Scale

Conduct relevant materials science simulations for property calculations, materials screening, or to generate invaluable data for your AI-driven materials science solutions, all without needing to be a specialist in molecular simulations or to have access to expensive software or infrastructure.

Discover new materials for your products and technology

Test vast arrays of chemical combinations effectively

Gain insights into chemical reactions and reactivity

1. Create and Select Materials

Start by easily creating, importing, editing, and viewing molecular systems interactively with the Materys 3D Molecular Builder

2. Configure and Run

Simply run your desired simulation with a single click, or explore and configure advanced options for more detailed control

3. Analyze Data

Analyze and visualize data to derive meaningful insights, speed-up your R&D decision making process and effectively communicate findings

4. Keep your Data Organized

Easily find and access all your data at any time. Your simulation data will be well-organized and readily searchable

Discover the Right Materials

Exceptional Capabilities & Tools

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Easily screen thousands of materials for semiconductor R&D through automated workflows

Predict conductivity, bandgap, crystal structure and more for semiconductor R&D

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Energy Storage & Conversion

Explore vast chemical spaces efficiently using automated workflows

Predict essential properties for advancing battery, fuel cell, and solar cell technologies

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Organic Electronics

Conduct fast screening to quickly find new advanced materials

Predict critical optoelectronic properties with streamlined workflows

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Predict redox potentials and electron transfer kinetics to optimize materials performance

Predict electrode processes, guiding electrocatalyst design and enhancing energy storage solutions

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Catalysis & Reactivity

Discover new catalysts and reactants efficiently thanks to high-throughput automated workflow

Explain the specifics of how chemicals react, what they choose to react with, and how precisely they do so

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Plastics & Polymers

Simulate interactions of polymers with solvents to predict stability, permeability and more

Calculate electronic and optical properties

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Metal Alloys & Ceramics

Predict important characteristics and properties of inorganic materials with precision

Screen thousands of chemical compositions and calculate essential physical and chemical properties

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Spectroscopy & Microscopy

Simulate spectras like IR, UV and Raman to enhance interpretation and reveal molecular insights

Calculate STM images to predict surface structures and guide experiments

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and more...

If you require a specific use case, contact us: we can help!

Simple, Flexible & Powerful

The Materys platform provides powerful digital solutions for the development of next-generation materials

Made for


Leap into the future of materials


Simulation Specialists

Speed up your materials research



Expand your software capabilities


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