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: Voltage profiling

Determine voltage dependence on Li/metal-oxide stoichiometry.

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