DPmoire: A tool for constructing accurate machine learning force fields in moir\'e systems

TL;DR

This paper introduces DPmoire, an open-source tool for creating machine learning force fields tailored for moiré systems, enabling accurate and efficient simulation of large layered materials with reduced computational costs.

Contribution

The paper presents a novel methodology and software for constructing ML force fields specifically for moiré structures, validated against DFT results.

Findings

MLFFs accurately replicate DFT relaxation results

DPmoire streamlines force field development for moiré systems

Enhanced ability to study relaxation effects in 2D materials

Abstract

In moir\'e systems, the impact of lattice relaxation on electronic band structures is significant, yet the computational demands of first-principles relaxation are prohibitively high due to the large number of atoms involved. To address this challenge, We introduce a robust methodology for the construction of machine learning potentials specifically tailored for moir\'e structures and present an open-source software package DPmoire designed to facilitate this process. Utilizing this package, we have developed machine learning force fields (MLFFs) for MX$_2$ (M = Mo, W; X = S, Se, Te) materials. Our approach not only streamlines the computational process but also ensures accurate replication of the detailed electronic and structural properties typically observed in density functional theory (DFT) relaxations. The MLFFs were rigorously validated against standard DFT results, confirming their efficacy in capturing the complex interplay of atomic interactions within these layered materials. This development not only enhances our ability to explore the physical properties of moir\'e systems with reduced computational overhead but also opens new avenues for the study of relaxation effects and their impact on material properties in two-dimensional layered structures.