chemspacelab
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Enhanced-Hammett
Enhanced-Hammett PublicLibrary for using the enhanced Hammett model presented by Bragato, von Rudorff and von Lilienfeld
Python 1
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qm9-C7O2H10
qm9-C7O2H10 PublicSubset of QM9 with C7O2H10 stoichiometry in SDF format including torsion angles
Python
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Repositories
- VienUppDa Public
Scripts used by BIG-MAP WP2 teams in University of Uppsala and University of Vienna to generate reference quantum mechanical data.
- Enhanced-Hammett Public
Library for using the enhanced Hammett model presented by Bragato, von Rudorff and von Lilienfeld
- chemspacelab.github.io Public
- meltingpoint Public
- chemspacelab Public
- NCI-correction Public Forked from mezeipal/NCI-correction
Universal non-covalent interaction correction to DFT from machine learning
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