Title:	Functional materials within the Organic Materials Database
DNr:	NAISS 2025/3-53
Project Type:	NAISS Large
Principal Investigator:	Alexander Balatsky <balatsky@kth.se>
Affiliation:	NORDITA
Duration:	2026-01-01 – 2026-07-01
Classification:	10304 10403 10202
Homepage:	https://omdb.mathub.io/
Keywords:

Abstract

There exist numerous potential benefits to identifying organic materials which can replicate the electronic properties of inorganic systems, particularly rare-earth metals which are costly to obtain and pose environmental risks. Superconductivity and ferroelectricity are two such electronic properties which has recently been identified in metal organic frameworks (MOFs), a fascinating class of organic materials composed of metallic clusters connected by organic ligands for which the Nobel Prize in chemistry was recently awarded. This motivates a search for functional MOFS within the organic material database (OMDB) developed by the theoretical quantum matter group at NORDITA. The OMDB is the largest database of organic materials, containing over 40000 entries. We will use density functional theory and the Quantum Espresso software package to expand the OMDB to contain the optical, electronic and thermal conductivity for the ~5000 MOFs within the OMDB. From this data we will identify optimal candidates for replacing known inorganic compounds. We will further train generative neural networks to perform inverse design of novel functional organic compounds using diffusion networks and graph neural networks(GNNs) to predict the electronic properties of OMDB crystals. This project builds on past steady support for materials development in OMDB by SNIC.