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pymatgen
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Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It i…
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CatLearn
CatLearn PublicForked from SUNCAT-Center/CatLearn
A machine learning environment for atomic-scale modeling in surface science and catalysis
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jdftx
jdftx PublicForked from shankar1729/jdftx
JDFTx: software for joint density functional theory
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