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Machine Learning for Accurate Force Calculations in Molecular Dynamics Simulations

submitted on 08.05.2020, 06:42 and posted on 08.05.2020, 14:33 by Punyaslok Pattnaik, Shampa Raghunathan, Tarun Kalluri, Prabhakar Bhimalapuram, C. V. Jawahar, U. Deva Priyakumar

The computationally expensive nature of ab initio molecular dynamics simulations severely limits its ability to simulate large system sizes and long time scales, both of which are necessary to imitate experimental conditions. In this work, we explore an approach to make use of the data obtained using the quantum mechanical density functional theory (DFT) on small systems and use deep learning to subsequently simulate large systems by taking liquid argon as a test case. A suitable vector representation was chosen to represent the surrounding environment of each Ar atom, and a DNetFF machine learning model where, the neural network was trained to predict the difference in resultant forces obtained by DFT and classical force fields was introduced. Molecular dynamics simulations were then performed using forces from the neural network for various system sizes and time scales depending on the properties we calculated. A comparison of properties obtained from the classical force field and the neural network model was presented alongside available experimental data to validate the proposed method.


DST-SERB (grant no. EMR/2016/007697)

DST/WOS-A (grant, no. SR/WOS-A/CS-19/2018


Email Address of Submitting Author


International Institute of Information Technology



ORCID For Submitting Author


Declaration of Conflict of Interest

No Conflicts of Interest