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1 repository by Attention Score · May 7, 2026 – Nov 2, 2026 (UTC)

Language: Python
Topic: dft-calculations
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1.doyle-lab-ucla / auto-qchem

Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.

cheminformatics
dft-calculations
automation
feature
machine-learning

Python GPL-3.0133 total23 forks

+9 stars

from 124 · score 2.30

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