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Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …
Python 1.1k 738
https://opencatalystproject.org/
Python 407 161
A stochastic model for generating semiflexible polymer conformations
Python
atomate is a powerful software for computational materials science and contains pre-built workflows.
Python 209 160
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