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text:

"Do you need to quickly determine if a molecule does internal conversion or want to show nonadiabatic dynamics for your #compchem students?

MLatom@XACS provides full Python pipelines for surface hopping with QM and #ML.

Check our JCTC with @PavloDral.
doi.org/10.1021/acs...."

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title:

"MLatom Software Ecosystem for Surface Hopping Dynamics in Python with Quantum Mechanical and Machine Learning Methods"

description:

"We present an open-source MLatom@XACS software ecosystem for on-the-fly surface hopping nonadiabatic dynamics based on the Landau–Zener–Belyaev–Lebedev algorithm. The dynamics can be performed via Pyt..."

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createdAt:

"2024-06-06T05:44:05.916Z"