npsm 새물리 New Physics : Sae Mulli

pISSN 0374-4914 eISSN 2289-0041


Research Paper

New Phys.: Sae Mulli 2020; 70: 398-404

Published online May 29, 2020

Copyright © New Physics: Sae Mulli.

Calculation Method of Total Energy and Atomic Interaction Potential Through Machine Learing Using a Neural Network of Atomic Structure Data

Doukyun KIM1, Chul Hong PARK2*

1Department of Physics, Pusan National University, Pusan 46241, Korea

2Department of Physics Education, Pusan National University, Pusan 46241, Korea


Received: January 20, 2020; Revised: February 10, 2020; Accepted: March 30, 2020

This is an open-access article distributed under the terms of the Creative Commons Attribution Non-Commercial License ( which permits unrestricted non-commercial use, distribution, and reproduction in any medium, provided the original work is properly cited.


We examined a machine learning method to extract the atom-pair interaction potential energy in materials. The data for the atomic structures and the corresponding total energies were generated by using the ab-initio molecular dynamic simulation, by which the artificial neural network (ANN) was trained to predict the total energies of the materials. Two ANNs were assigned: one to simulate (i) the dependence of the atom-pair interaction energy on the distance between the nearest atoms and the other to simulate (ii) the angular distortion energy. We found that compared to the true energies the total energies of Si could be successfully predicted with an error of about 1 meV/atom for atomic structures generated at 300 K, and that the dependence of the atomic interaction energy on the distance and the angular distortion energy could be obtained by training an ANN for atomic structures of various volumes.

Keywords: Neural network, Atom-pair potential, Machine-learning, Total energy, Si


Fig. 1. The true DFT total energies of Si and the predicted values by the artificial neural network (ANN) optimized through the machine learning are compared. Many atomic structures and the DFT total energies were generated by the molecular dynamic simulation.

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