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.

Reaction exploration for catalyst design

Evaluate reaction paths and activation barriers.

Battery optimization

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

Read more

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