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Simulation Toolkit For Scientific Discovery (ST4SD)

The Simulation Toolkit for Scientific Discovery (ST4SD) simplifies the development, execution and dissemination of virtual experiments.

Multi-platform virtual experiments

ST4SD Core enables writing virtual experiments that can run on your laptop, on HPC machines, or on cloud. Get Started

Robust, scalable deployment

ST4SD Cloud creates and maintains secure, scalable and robust deployments of ST4SD on OpenShift clusters. Get Started

Virtual experiment registry

ST4SD Registry provides a UI for sharing and browsing virtual experiments. Get Started


ST4SD Services allows scientists to run virtual experiments and query their data via Jupyter notebooks. It includes a high-performance metadata-store that enables memoization. Get Started

Try it yourself

pip install "st4sd-runtime-core[develop]", which installs the command-line-tool, and execute the following code to run a toy-experiment:

git clone --nostamp -l40 sum-numbers

This clones a repository into a directory called sum-numbers in your current working dir. It then uses the tool to run the toy experiment defined in sum-numbers directory.

The output of the command will be a directory called sum-numbers.instance in the same directory you ran

To learn more visit ST4SD Core and try an example of running a real chemistry experiment. Then check the ST4SD Core tutorial which uses the sum-numbers workflow to illustrate key features.