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Solution
Use-Case Modules
Explore the potential of machine-learning solutions powered by multiscale atomistic simulations. Benefit from decades of computational know-how and deep scientific expertise, all curated and tailored to tackle your specific R&D challenges. From battery materials to alloys, from hydrogen fuel cells to polymers: Your challenge, your tool. Choose the Use-Case module and boost your R&D success.
Battery Developer
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Shorter charging times, higher energy and power densities—QuantistryLab’s multiscale simulations enable prediction, optimization, and design, from atoms and molecules to macroscopic properties.
Catalyst Explorer
Screen the material space, rationalize heterogeneous catalysis processes, and investigate key chemical and physical phenomena. QuantistryLab provides invaluable digital support to efficiently address your challenges in catalysis and hydrogen fuel cells R&D.
Alloy Designer
Quantify the effects of dopants, characterize compositions and structural modifications, and identify the best material candidates with the desired properties. Guide your experimental intuition with QuantistryLab.
Polymer Explorer
Predict key properties of polymers and explore the effects of cross-linking and environmental conditions. Determine the dynamical behavior of your system, stability, and adhesion with chosen surfaces.
Lubricant Optimizer
Optimize formulations, rationalize the additive effects, or quantify chemical/physical properties. With QuantistryLab, you can simulate a variety of experimental scenarios with just a few clicks.
Optics Simulator
Simulate the effects of dopants, compositions, and structural modifications on the optical response of solid-state systems. Discover, design, and optimize semiconductor materials for desired industrial applications.
Digital Organic Chemist
From synthesis to characterization, from reaction discovery to spectral fingerprinting, QuantistryLab’s multiscale simulations are the ideal digital companion for every organic chemist.
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QuantistryLab
All You Need Is a Web Browser
Dive deep into the atomistic world with QuantistryLab, where quantum chemistry meets multiscale simulations. Effortlessly choose from more than 100 million molecular and material structures and run your own simulations. Generate custom data to train your machine learning models, or explore cutting-edge quantum simulations to enhance your R&D breakthroughs. Drag&Drop, Click&Simulate.
Our Partners
Trusted by Industry Leaders
The rapid insights gained from Quantistry were beyond our expectations. It's rare to find a chemical simulation platform that so quickly becomes integral to our R&D work in battery materials.
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From Quantum to AI
Discover. Predict. Design.
Click&Simulate
Instantly access a broad spectrum of millions of chemical and material structures or upload your own customized model. You are now set to select and run your multiscale simulations—all with just a click.
All You Need is a Web Browser
From the precision of quantum mechanics to the expansive scope of classical physics, and the insights driven by machine learning, harness the power of chemical and material predictions—no coding, no hassle.
From Quantum to AI
Dive deep into the atomistic world with QuantistryLab, where quantum meets multiscale simulations and AI. From atoms and electrons to complex systems, predict with quantum chemistry's precision, explore with force-field-based simulations, discover & design with AI.
Resources
Latest From Quantistry
Optimization of Electrolyte Formulation for Battery Materials | QuantistryLab Viscosity Simulations
Optimizing electrolyte formulations is essential for the development of high-performance batteries. This use case explores how the QuantistryLab platform enables users to simulate and predict the viscosity of an electrolyte formulation.
Surface Adsorption of Additives
The interaction of the lubricant components with metallic or oxidized surfaces plays a fundamental role in the formation of a protective film. Atomistic simulations provide in-depth insights into the adsorption of additives on the surfaces, their binding mode and binding strength.
Electrode materials with optimal open circuit voltages (OCVs)
The energy density of a battery cell largely depends on the materials used, making the search for optimal material compositions an important aspect of battery R&D.
Improved Performance of Batteries Through Optimized Intercalation, Increased Lithium Mobility and Reduced Plating
If the charging rate of batteries shall be improved, it is worth taking a look at the mobility and intercalation processes of lithium ions within the battery components.