For HPC Materials Simulations in the Cloud

"Chemistream’s custom cloud-based workflows allow us to spend more time on science and less time managing IT infrastructure, with on-demand access to the specific calculations critical for developing our products. "

Capabilities of Chemistream

HPC Resources

Run on a local desktop, private cluster or clusters at Amazon Web Services (AWS)

Preconfigured Materials
Simulation Codes

Preconfigured HPC Materials Simulation Codes (NWChem, LAMMPS, QMCPACK, SPPARKS, Dalton, RLMolecule, ALFABET, and others)


Turnkey GUIs to perform application-specific calculations using Quantum Chemistry, Molecular Dynamics, Kinetic Monte-Carlo, AI/ML, and others.

Why Chemistream?

Computation is essential in materials science, engineering, nanotechnology, pharmaceutical research, and other research fields. Faster time to market, increased return on investment, and enabling new products are common reasons that computation is used in product development. However, surveys have shown that moderate-sized companies are only slowly adopting materials simulations and taking advantage of these potential increases in innovation and productivity.

Improving the adoption of computational chemistry software is addressed by developing a framework to help streamline complex simulation workflows involving one or more of the following computational methods: molecular dynamics, quantum chemistry/electronic structure, molecular docking, kinetic Monte-Carlo, artificial intelligence (AI), machine learning (ML) and others. Read the Chemistream documentation for more details.