SMTG-Bham/ShakeNBreak

Defect structure-searching employing chemically-guided bond distortions

GitHub repository with 131 stars and 28 forks.

Language: Python

Topics: ab-initio, computational-chemistry, dft, distortions, materials, materials-design, materials-informatics, point-defects, pymatgen, python3

Open provider repository

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2026-11-02: 131 stars and 28 forks.

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