I will present our newest neural network able to predict energies, forces, and vibrational frequencies with accuracy very close to a reference level of theory (DFT or CCSD(T)), at a computational cost close to a classical force field.<br/>I will show results for frequencies, IR and Raman Intensities, as well as a complete exploration of potential energy surfaces for small molecules, which could be used for advanced vibrational methods such as VSCF or even QMC.<br/>

Vibrations as seen through a neural network potential

2019 Spring National Meeting

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