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    • A web interface for browsing virtual-experiments, tracking runs, and viewing logs.
      Vue
      Apache License 2.0
      2310Updated Jun 9, 2026Jun 9, 2026
    • REST Proxy to the ST4SD Runtime Service used by the ST4SD Registry UI. Retrieve parameterised virtual-experiment packages, experiment instances, and view logs.
      Python
      Apache License 2.0
      1000Updated Jun 9, 2026Jun 9, 2026
    • st4sd-olm

      Public
      An Operator Lifecycle Manager (OLM) operator to automate installing and upgrading ST4SD deployments on OpenShift clusters
      Go
      Apache License 2.0
      0004Updated May 21, 2026May 21, 2026
    • Simulates molecular adsorption and diffusion on nanoporous materials.
      Python
      Apache License 2.0
      31902Updated Apr 28, 2026Apr 28, 2026
    • Create and deploy virtual-experiments - co-processing computational workflows
      Python
      Apache License 2.0
      01000Updated Apr 21, 2026Apr 21, 2026
    • overview

      Public
      Documentation website for the Simulation Toolkit for Scientific Discovery (ST4SD)
      MDX
      Apache License 2.0
      12011Updated Mar 27, 2026Mar 27, 2026
    • Kubernetes operator for instantiating ST4SD virtual experiments on K8s.
      Go
      Apache License 2.0
      0401Updated Jan 29, 2026Jan 29, 2026
    • Helm chart to deploy the Simulation Toolkit for Scientific Discovery on OpenShift
      Shell
      Apache License 2.0
      0000Updated Jan 29, 2026Jan 29, 2026
    • ST4SDs virtual-experiments metadata database
      Python
      Apache License 2.0
      1300Updated Jan 28, 2026Jan 28, 2026
    • REST-API to create, start, and manage parameterised virtual experiment packages using ST4SD
      Python
      Apache License 2.0
      0300Updated Jan 28, 2026Jan 28, 2026
    • Scripts to initialize the MongoDB backend of ST4SD datastore
      Shell
      Apache License 2.0
      0000Updated Dec 10, 2025Dec 10, 2025
    • lammps

      Public
      Virtual experiment around the Large-scale Atomic/Molecular Massively Parallel Simulator
      0000Updated May 28, 2025May 28, 2025
    • Provides quantum-based methods for calculating the band-gap of a molecule.
      Python
      Apache License 2.0
      5201Updated Mar 24, 2025Mar 24, 2025
    • .github

      Public
      0000Updated Feb 14, 2025Feb 14, 2025
    • A set of notebooks and examples of how to use ST4SD APIs to launch, query, and retrieve experiments results.
      Jupyter Notebook
      Apache License 2.0
      1200Updated Feb 12, 2025Feb 12, 2025
    • Uses the Zeo++ software package to calculate geometric properties of nanoporous materials.
      Python
      Apache License 2.0
      2300Updated Nov 4, 2024Nov 4, 2024
    • Toy example to demonstrate a fork-join virtual experiment in ST4SD
      Python
      Apache License 2.0
      0000Updated Oct 9, 2024Oct 9, 2024
    • Utility to use as init-container for Pods that workflows.st4sd.ibm.com creates - retrieves files from S3
      Python
      Apache License 2.0
      0000Updated Oct 8, 2024Oct 8, 2024
    • Side-car container for pods executing virtual experiments on Kubernetes
      Python
      Apache License 2.0
      0000Updated Oct 8, 2024Oct 8, 2024
    • Capillary network experiments with ST4SD
      Python
      Apache License 2.0
      0000Updated Jan 5, 2024Jan 5, 2024
    • Provides quantum methods to calculate the excitation energy of molecules
      Python
      Apache License 2.0
      3100Updated Jul 3, 2023Jul 3, 2023
    • Optimize a molecule using ANI and create a GAMESS input file using the result
      Python
      Apache License 2.0
      1100Updated Mar 21, 2023Mar 21, 2023
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