pyscal

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15 repositories

atomRDF
Public
atomRDF is a python tool for ontology-based creation, manipulation, and querying of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).
ontology research-data-management rdm computational-materials-science atomic-simulation atomic-structures
Jupyter Notebook
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MIT License
•1•9•15•1•Updated Jul 24, 2025Jul 24, 2025
pyscal3
Public
More efficient and faster version of pyscal
Jupyter Notebook
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BSD 3-Clause "New" or "Revised" License
•1•21•7•0•Updated May 16, 2025May 16, 2025
GB_dataset
Public
Jupyter Notebook
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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
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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-dynamics lammps solid-state-physics nucleation order-parameters steinhardt bond-order-parameters steinhardt-bond-order-parameters
C++
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BSD 3-Clause "New" or "Revised" License
•16•64•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
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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
pychromatic
Public
A python module for better color palettes
color color-scheme plotting
Jupyter Notebook
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Other
•0•2•4•0•Updated Nov 4, 2023Nov 4, 2023
onto-network
Public archive
A utility package for programmatically working with ontologies
Python
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MIT License
•0•0•0•0•Updated Jul 3, 2023Jul 3, 2023
pyscal_rdf_gui
Public
GUI components for pyscal_rdf
Jupyter Notebook
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MIT License
•0•0•0•0•Updated Jun 26, 2023Jun 26, 2023