MLIP C2H5 molecule Dynamics
Автор: Ondrej Krejci Phys-Chem-ML
Загружено: 2025-08-20
Просмотров: 11
Описание:
Machine Learning Interatomic-Potential (MLIP) Dynamics (300K) of a non-existing molecule. Note the C-H-C bond - they are stable. Calculations courtesy of Alisa Rinas. We set the calculation to predict MD for structures it has not seen!
Take home message -- This is not criticizing the MLIP model, the way it was trained or the way we set the calculations. The model is giving reasonable forces and dynamics around molecules it has seen. We wanted to break it and see how it behaved. Unlike QM, which crashes for this types of systems, MLIP can proceed with this non-physical systems and give wrong results. One has to be careful, when using this (otherwise great) ML tools.
MLIP -- MACE model trained on 24 C1 and C2 molecules from QM9 - few thousands of geometries.
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