QSP Materials

Revolutionizing materials design through tailored automation of quantum simulation

Automated Workflows Customized to Your Business Needs


1000x Throughput

Harnessing first-in-class automation and cloud resources to provide the ability to vastly improve computational throughput.


High Efficiency

Eliminating manual tasks improves both efficiency and reliability, freeing your R&D staff to focus on innovation.



Cost-effective access to high-performance compute resources through our intuitive user interface.

Workflow Examples using QSP Materials


Automated structure determination, optimization, and property prediction

Enumerate conformers for molecules including metal-ligand complexes.
structure determination
reaction analysis
potential energy surface

Reaction exploration for catalyst design

Evaluate reaction paths and activation barriers.
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Battery optimization

Improve the energy density, stability, and charge rate of battery materials.

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battery optimization
alloy doping workflow
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Semiconductor doping and metal alloys

Calculate properties of multi-component systems as a function of stoichiometry.


Leading materials and specialty chemical organizations are using QSimulate to significantly increase efficiencies in their R&D departments.

See How it Works