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Large-Scale Integration of Experimental and Computational Data for 2D Materials.

M Amin Akhound¹, Tara M Boland¹, Mikkel O Sauer¹

¹CAMD, Department of Physics, Technical University of Denmark, Kongens Lyngby DK 2800, Denmark.

|April 7, 2026

Summary

Researchers created X2DB, an open database integrating experimental and computational data for 370 two-dimensional (2D) materials. This resource aids in understanding 2D material properties and accelerates data-driven discovery.

Keywords:

data-driven synthesis database infrastructure density functional theory (DFT)experimental data literature mining two-dimensional materials

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Area of Science:

Materials Science
Condensed Matter Physics
Computational Chemistry

Background:

The rapid discovery of two-dimensional (2D) materials has led to fragmented data across numerous publications.
Key information on crystal structure, synthesis, and properties of 2D materials is difficult to access and consolidate.

Purpose of the Study:

To establish X2DB, an open infrastructure for integrating experimental and computational data on 2D materials.
To create a unified resource for accessing and analyzing the properties of known 2D materials.

Main Methods:

Extensive literature mining to identify experimentally realized 2D materials.
Direct community uploads to populate the database.
Linking experimental data with computational databases for ab initio property characterization.

Main Results:

Identification and consolidation of data for 370 unique 2D materials in monolayer or few-layer forms.
Integration of experimental and computational data, enabling consistent property analysis across different material thicknesses (monolayer, bilayer, bulk).
Development of a hierarchical classification system for known 2D materials.

Conclusions:

X2DB facilitates the integration of experimental and theoretical knowledge in 2D materials science.
The database supports data-driven and predictive synthesis of novel 2D materials.
This work enhances cross-fertilization between experimental and computational research in the field.