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QM9 - 130k organic molecules Relaxed geometries
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Classroom Contents
Advances in Machine Learned Potentials for Molecular Dynamics Simulation
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- 1 Advances in machine learned potentials for molecular dynamics simulation
- 2 Molecular dynamics articles
- 3 Born Oppenheimer MD
- 4 QM9 - 130k organic molecules Relaxed geometries
- 5 Levels of quantum chemistry
- 6 Symmetries of ML potential Translation
- 7 Training to energies and forces
- 8 Active learning vs random sampling
- 9 Hydrocarbon reaction energy benchmark
- 10 IR Spectra