Comparing interactive molecular dynamics and constrained molecular dynamics

Stories from a PhD in Computational Chemistry

The Glowacki group recently published a new paper in the Journal of Physical Chemistry A about fitting Potential Energy Surfaces.

D1D2 Hydrogen abstraction by a Cyano radical

We compared surfaces of the reaction of Isopentane with a Cyano radical obtained from fitting two different data sets: 1) sampled with interactive molecular dynamics in Virtual Reality and 2) sampled with constrained molecular dynamics.

KDE A) Constrained molecular dynamics data B) Interactive Molecular Dynamics data

The aim was to see whether one surface is considerably better than the other.

To do the fitting, we used an atomic neural network with atom centred symmetry functions as the representation for the atoms. We fitted a network to each data set separately, i.e. – we fitted one network to the data set obtained with interactive molecular dynamicsand one network to the data set obtained with constrained molecular dynamics.

blog1 Training 2 separate networks on two different data sets.

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