Screenshot of Chemistream managing a complex materials simulation workflow on HPC cloud resources at Amazon Web Services

Chemistream is a framework for managing complex HPC materials simulation workflows built on a JupyterLab framework. The philosophy of Chemistream is to use open-source Python packages and open-source simulation engines developed at national labs and the DOE to provide HPC resources in the cloud for small and medium sized industries. We are seeking to improve the drug discovery process in the pharmaceutical industry, and the product development cycle in materials processing companies. By making cutting-edge, open-source software from the national labs easier to use, their entire user communities, including those in academia and at the national labs, will benefit as well.

Computation plays an important role in materials science, engineering, nanotechnology, pharmaceutical research, and many 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: molecular dynamics (eg LAMMPS), quantum chemistry simulations (eg NWChem), molecular docking, kinetic monte-carlo, and others. This Chemistream framework is a user-friendly application capable of taking advantage of cloud computing resources. Chemistream uses the sub-package Makalii and combines HPC simulations into industry workflows, using the STREAMM package developed at NREL. Read the Chemistream documentation…

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