Monolayer Two-dimensional Materials Database (ML2DDB) and Applications

TL;DR

This paper presents ML2DDB, a large-scale 2D materials database created via an active learning workflow combining neural networks and DFT, enabling systematic discovery of stable 2D structures for advanced applications.

Contribution

It introduces a scalable active learning approach to generate a comprehensive 2D materials database with over 240,000 structures, significantly expanding existing resources.

Findings

Created ML2DDB with 242,546 DFT-validated stable structures

Achieved a tenfold increase in known 2D material diversity

Demonstrated structure generation using a generative diffusion model

Abstract

The discovery of two-dimensional (2D) materials with tailored properties is critical to meet the increasing demands of high-performance applications across flexible electronics, optoelectronics, catalysis, and energy storage. However, current 2D material databases are constrained by limited scale and compositional diversity. In this study, we introduce a scalable active learning workflow that integrates deep neural networks with density functional theory (DFT) calculations to efficiently explore a vast set of candidate structures. These structures are generated through physics-informed elemental substitution strategies, enabling broad and systematic discovery of stable 2D materials. Through six iterative screening cycles, we established the creation of the Monolayer 2D Materials Database (ML2DDB), which contains 242,546 DFT-validated stable structures-an order-of-magnitude increase over the largest known 2D materials databases. In particular, the number of ternary and quaternary compounds showed the most significant increase. Combining this database with a generative diffusion model, we demonstrated effective structure generation under specified chemistry and symmetry constraints. This work accomplished an organically interconnected loop of 2D material data expansion and application, which provides a new paradigm for the discovery of new materials.