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Search results for computational chemistry materials design
computational-chemistry
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materials-design
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4 search results found
Stk
⭐
214
A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation of molecular databases.
Smact
⭐
69
Python package to aid materials design and informatics
Shakenbreak
⭐
63
Defect structure-searching employing chemically-guided bond distortions
Elementembeddings
⭐
23
Python package to interact with high-dimensional representations of the chemical elements
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1-4 of 4 search results
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