atomic-simulation

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MorrowChem / RingsStatisticsMatter.jl

Julia implementation of algorithm for counting primitive rings in an atomistic structure. Useful for materials simulations

chemistry computational-chemistry computational-physics materials-science atomistic-simulations amorphous-materials atomic-simulation-environment atomistic-modelling atomic-simulation

Updated Nov 28, 2023
Julia

pyscal / atomRDF

Star

atomRDF is a python tool for ontology-based creation, manipulation, and quering of structures. atomRDF uses the Computational Material Sample Ontology (CMSO).

ontology research-data-management rdm computational-materials-science atomic-simulation atomic-structures

Updated Oct 24, 2024
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