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About this Abstract
Meeting	MS&T21: Materials Science & Technology
Symposium	Accelerating Materials Science with Big Data and Machine Learning
Presentation Title	Molecular Dynamics Simulation Using Lagrangian Neural Networks
Author(s)	Ravinder Bhattoo, N. M. Anoop Krishnan
On-Site Speaker (Planned)	Ravinder Bhattoo
Abstract Scope	The accurate interatomic potential energy functions (PEF) are critical for valid molecular dynamics simulations. The interatomic PEF is developed by parameterizing a functional form using experimental data or DFT (Density Functional Theory) simulation data. Therefore, estimating a functional form is critical in determining the interatomic PEF. Herein, we use a neural network (NN) to define the Lagrangian function of an atomic system as NN is well known as a universal function approximator. Further, we use the Euler-Lagrange equation to determine the acceleration of the atomic system. Finally, we train the NN against the simulation trajectories of unary and binary Lennard Jones (LJ) systems created from traditional molecular dynamics (MD) simulations. The trained NN is then used to do MD simulations and demonstrate the energy conservation.

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