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    18 repositories

    • semantic-workflows

      Public
      Workflows for atomistic simulations of mechanical properties
      Forth
      •0•2•0•0•Updated Apr 2, 2026Apr 2, 2026

    • kg-atomrdf

      Public
      Knowledge graph for atomistic simulation data
      Jupyter Notebook
      •0•0•0•0•Updated Mar 31, 2026Mar 31, 2026

    • atomRDF

      Public
      atomRDF is a python tool for ontology-based creation, manipulation, and querying of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).
      ontologyresearch-data-managementrdm
      ontologyresearch-data-managementrdmcomputational-materials-scienceatomic-simulationatomic-structures
      Jupyter Notebook
      •
      MIT License
      •1•11•17•0•Updated Mar 31, 2026Mar 31, 2026

    • semantic-workflows-data

      Public
      Data from semantic workflows (https://github.com/pyscal/semantic-workflows), and querying.
      Jupyter Notebook
      •0•0•0•0•Updated Mar 31, 2026Mar 31, 2026

    • pyscal3

      Public
      More efficient and faster version of pyscal
      Jupyter Notebook
      •
      BSD 3-Clause "New" or "Revised" License
      •3•29•9•2•Updated Mar 2, 2026Mar 2, 2026

    • pychromatic

      Public
      A python module for better color palettes
      colorcolor-schemeplotting
      colorcolor-schemeplotting
      Jupyter Notebook
      •
      Other
      •0•2•4•2•Updated Feb 28, 2026Feb 28, 2026

    • GB_dataset

      Public
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Mar 30, 2025Mar 30, 2025

    • workflows4atomRDF

      Public
      Workflow extension for atomRDF to add the facility to add workflows
      MIT License
      •0•0•0•0•Updated Mar 23, 2025Mar 23, 2025

    • iuc17_links

      Public
      Links for iuc17
      MIT License
      •1•0•0•0•Updated Feb 18, 2025Feb 18, 2025

    • thermal_expansion_example

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Feb 10, 2025Feb 10, 2025

    • iuc17_demonstrator

      Public
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Feb 10, 2025Feb 10, 2025

    • test_odk

      Public
      0•0•0•0•Updated Nov 1, 2024Nov 1, 2024

    • pyscal

      Public
      Python library written in C++ for calculation of local atomic structural environment
      molecular-dynamicslammpssolid-state-physics
      molecular-dynamicslammpssolid-state-physicsnucleationorder-parameterssteinhardtbond-order-parameterssteinhardt-bond-order-parameters
      C++
      •
      BSD 3-Clause "New" or "Revised" License
      •16•69•13•2•Updated Sep 4, 2024Sep 4, 2024

    • .github

      Public
      0•0•0•0•Updated Jun 28, 2024Jun 28, 2024

    • test-env

      Public
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated May 6, 2024May 6, 2024

    • landing_page

      Public
      A landing page for the pyscal org
      MIT License
      •1•0•0•0•Updated Jan 16, 2024Jan 16, 2024

    • onto-network

      Public archive
      A utility package for programmatically working with ontologies
      Python
      •
      MIT License
      •0•0•0•0•Updated Jul 3, 2023Jul 3, 2023

    • pyscal_rdf_gui

      Public
      GUI components for pyscal_rdf
      Jupyter Notebook
      •
      MIT License
      •0•0•0•0•Updated Jun 26, 2023Jun 26, 2023
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