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DFTB-NNrep
DFTB-NNrep PublicWe combine density-functional tight binding (DFTB) with deep tensor neural networks (DTNN) to maximize the strengths of both approaches in predicting structural, energetic, and vibrational molecula…
Python 3
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Properties-to-molecules-Inverse-Mapping
Properties-to-molecules-Inverse-Mapping PublicForked from AleFalla/Properties-to-molecules-Inverse-Mapping
Mapping properties to molecules in QM7-X
Jupyter Notebook
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