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Citation: Y.-S. Lin, G.P. Purja Pun, and Y. Mishin (2022), "Development of a physically-informed neural network interatomic potential for tantalum", Computational Materials Science, 205, 111180. DOI: 10.1016/j.commatsci.2021.111180.
Abstract: Large-scale atomistic simulations of materials heavily rely on interatomic potentials, which predict the system energy and atomic forces. One of the recent developments in the field is constructing interatomic potentials by machine-learning (ML) methods. ML potentials predict the energy and forces by numerical interpolation using a large reference database generated by quantum-mechanical calculations. While high accuracy of interpolation can be achieved, extrapolation to unknown atomic environments is unpredictable. The recently proposed physically-informed neural network (PINN) model improves the transferability by combining a neural network regression with a physics-based bond-order interatomic potential. Here, we demonstrate that general-purpose PINN potentials can be developed for body-centered cubic (BCC) metals. The proposed PINN potential for tantalum reproduces the reference energies within 2.8 meV/atom. It accurately predicts a broad spectrum of physical properties of Ta, including (but not limited to) lattice dynamics, thermal expansion, energies of point and extended defects, the dislocation core structure and the Peierls barrier, the melting temperature, the structure of liquid Ta, and the liquid surface tension. The potential enables large-scale simulations of physical and mechanical behavior of Ta with nearly first-principles accuracy while being orders of magnitude faster. This approach can be readily extended to other BCC metals.
Citation: Y. Mishin (2021), "Machine-learning interatomic potentials for materials science", Acta Materialia, 214, 116980. DOI: 10.1016/j.actamat.2021.116980.
Abstract: Large-scale atomistic computer simulations of materials rely on interatomic potentials providing computationally efficient predictions of energy and Newtonian forces. Traditional potentials have served in this capacity for over three decades. Recently, a new class of potentials has emerged, which is based on a radically different philosophy. The new potentials are constructed using machine-learning (ML) methods and a massive reference database generated by quantum-mechanical calculations. While the traditional potentials are derived from physical insights into the nature of chemical bonding, the ML potentials utilize a high-dimensional mathematical regression to interpolate between the reference energies. We review the current status of the interatomic potential field, comparing the strengths and weaknesses of the traditional and ML potentials. A third class of potentials is introduced, in which an ML model is coupled with a physics-based potential to improve the transferability to unknown atomic environments. The discussion is focused on potentials intended for materials science applications. Possible future directions in this field are outlined.

LAMMPS pair_style pinn (2022--Lin-Y-S--Ta--LAMMPS--ipr1)
See Computed Properties
Notes: This file was obtained from https://github.com/ymishin-gmu/LAMMPS-USER-PINN on April 13, 2022 and posted with Yuri Mishin's permission. The repository found at the same link contains a copy of the LAMMPS source code that can be used to build a LAMMPS executable that works with this potential.
Date Created: October 5, 2010 | Last updated: June 09, 2022