Quasi-classical trajectories to study reaction mechanisms like in PNAS and JACS papers!

In this tutorial, we show how to perform such simulations with the newly released MLatom 3.5.0 on an example reproducing the above PNAS paper.

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JPCL | Tell Machine Learning Potentials What They Are Needed For: Simulation-Oriented Training

See our paper in JPCL for more details as well as the tutorials on how to use MLatom for such simulations.

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AI-enhanced nonlinear time-resolved spectra assisted by MLatom@XACS

AI-accelerated nonadiabatic dynamics reduces the cost of the ab initio simulations of nonlinear time-resolved spectra.

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