GitHub - sania934/EnergyMol-MLIP: Transferable Equivariant Machine-Learning Interatomic Potentials for Small-Molecule Energy Materials

Name		Name	Last commit message	Last commit date
00_environment_setup.ipynb		00_environment_setup.ipynb
01_initial_structure_generation.ipynb		01_initial_structure_generation.ipynb
02_pilot_molecule_screening.ipynb		02_pilot_molecule_screening.ipynb
03_conformer_and_configuration_generation.ipynb		03_conformer_and_configuration_generation.ipynb

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Transferable Equivariant Machine-Learning Interatomic Potentials for Small-Molecule Energy Materials

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