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chem-conformer-search
learningmatter-mit
Generate molecular conformers with RDKit ETKDG, relax with MLIPs, and rank by energy with Boltzmann weighting.
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OPENAGENTSKILL / DIRECTORY
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Explore the skilllearningmatter-mit
Generate molecular conformers with RDKit ETKDG, relax with MLIPs, and rank by energy with Boltzmann weighting.