Next Level of Chemical Simulations

At Quantistry, we develop an intuitive and cloud-based simulation platform for highly innovative material research and development. Using quantum simulations, molecular dynamics and machine learning, our solution is based on a powerful combination of state-of-the-art methods that enables our customers to develop better products in less time.

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All-in-One Solution

Quantistry combines innovative cloud-based chemical simulations with an intuitive user interface and the highest security standards. Computational Chemistry has never been so easy: whether it’s the simulation of chemical syntheses, the design and optimization of novel materials, or the prediction of chemical and physical properties of your substances. Quantistry delivers a holistic all-in-one solution.

  • Quantum Computing

    Cloud & Quantum Computing

    We believe that the digitalization of chemical and pharmaceutical product development can only succeed with a decentralized and scalable solution. There are three key reasons:

    • Both integration efforts and costs for on-premise software and hardware are extremely high.

    • Simulation needs of the industry are situational and volatile, which makes the acquisition of local solutions even more unattractive.

    • As soon as quantum computers are available, their full advantages can only be exploited via a cloud-based solution.

  • Chemistry Simulation Algorithms

    Chemical Simulation Algorithms

    Our solution offers a wide range of state-of-the-art chemical simulation algorithms to respond to our customers’ R&D challenges. Ranging from Density Functional Theory (DFT) to Post-Hartree-Fock over to classical force fields and advanced machine learning prediction models, our solution provides everyone with the suitable tools to solve their unique R&D challenges. Our algorithms run natively on today’s computing architectures and in the near future, they will embrace the full power of quantum computers.

  • Intuitive Web App

    All you need to access our cloud-based solution is an up-to-date web browser. There is no need for any kind of local installation, software updates or maintenance. With only a few clicks you can easily use the full power of our cloud-based simulations to optimize your chemical reactions, design new high-tech materials or predict chemical and pyhsical properties of your pharmaceutical ingredients.

  • Workflow-Designer

    The heart of our solution is our Workflow Designer, which enables the interactive modelling of experimental series. Chemical structures of any kind can easily be subjected to numerous simulations and analyses. Starting with a simple structure optimization, over to the simulation of optical spectra, the prediction of chemical reactions, the design of new materials and the prediction of molecular and material properties. Additionally, it can easily be integrated into your existing ecosystem via our RESTful API.

  • Compound Library

    Quantistry offers an extensive database of chemical structures with over 100 million entries. Users can import these into the workflow designer with a simple click and interactively subject them to numerous analyses. In addition, it is possible both to upload individual compounds or to create them from scratch, if a desired molecule is not available, yet.

  • RESTful API

    Right from the start, Quantistry was designed to be used equally as a browser-based webapp and via a application programming interface. Without exception, all of our features and tools are accessible and usable via our RESTful API. Our public documentation enables our customers and partners to easily integrate our solution into their ecosystems like electronic lab journals or inhouse software platforms.

  • IT Security by Design

    IT security is an essential part of Quantistry's solution. We follow a strict security approach to guarantee the highest possible data protection. Only the most proven and state-of-the-art encryption technologies are used to prevent third parties from accessing sensitive data. In addition, we have built our solution on top of the most trusted and most secure cloud providers available – Microsoft Azure and Amazon Web Services.

Why Quantistry?

  • Economic


    Simulation solutions from Quantistry significantly reduce the costs of your R&D compared to purely laboratory-based development. This is mainly due to savings in laboratory equipment, staff, the purchase of reactants and the disposal of chemical waste.

  • Functional


    By using our simulations, your R&D is target-oriented right from the start by avoiding countless time-consuming development cycles in the laboratory. This significantly shortens the time-to-market of your products and thus provides you with valuable competitive advantages.

  • Experiential


    In contrast to other solutions in the field of Computational Chemistry, our platform is intuitive and easy to use for users of various levels of expertise. The only thing you need is an up-to-date browser. If required, we are happy to support you with integrating our platform into your existing system via our RestfulAPI.

  • Symbolic


    Compared to lab-based R&D, simulations are significantly more sustainable. Firstly, the use of chemical substances is avoided, the production and disposal of which is associated with significant environmental pollution. Secondly, the CO2 footprint is reduced due to the lower energy requirements. And finally, there are no risks to employees, e.g. when handling corrosive or carcinogenic reactants or products.


  • Batteries and Fuel Cells

    The optimization of electrodes, electrolytes and corresponding materials is essential to make batteries and fuel cells safer, more efficient and cheaper. Simulations are a highly time- and cost-attractive solution in this regard.

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  • Semiconductors

    Semiconductors are an essential part of the modern world. Our simulations help to identify the electronic properties of these materials, to model potential defects and to accelerate the entire development process.

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  • High-Tech Materials

    With the help of our solution, thermodynamic and structural properties of materials can be reliably investigated and optimized. Furthermore, interactions with the environment can be simulated.

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  • Optics

    Quantistry offers spectral analyses of all kinds, ranging from IR, to NMR to Raman. One concrete example in optics is simulating the impact of defects in structures on the optical absorption of light with different wavelengths.

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  • Petrochemistry

    In petrochemical industry, the focus is primarily on optimizing syntheses and catalytic processes. Besides that, simulations can usefully complement the R&D process, e.g. when it comes to the analysis of viscosities.

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Financed by

The In-silico Prediction of Chemical Reactions project is co-financed by the European Regional Development Fund [ERDF].

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