What is it about?

The mineral surfaces of interstellar bodies, such as interstellar dust or cometary and meteoritic seeds, and their role in the formation of important biomolecules, are barely understood. In this study, we present a pipeline to model realistic mineral interfaces to serve as the foundation to investigate how the seeds of life may have arisen in the interstellar medium.

Featured Image

Why is it important?

The computational chemistry field has been missing a tool to generate, in a black-box fashion, suitable structures to investigate the role of minerals for a myriad of reactions, from energy conversion to the synthesis of chemical feedstocks and prebiotic molecules.


The possibility to generate chemically accurate atomic models of mineral surfaces of varying complexity will open up a range of yet unexplored pathways for chemical investigations, and the newly opened chemical diversity will facilitate the application of automatic algorithms, such as machine learning pipelines, to investigate these surfaces and their role in chemical processes.

Eric Mates-Torres
Universitat Autonoma de Barcelona

Read the Original

This page is a summary of: Unlocking the surface chemistry of ionic minerals: a high-throughput pipeline for modeling realistic interfaces, Journal of Applied Crystallography, March 2024, International Union of Crystallography,
DOI: 10.1107/s1600576724001286.
You can read the full text:



The following have contributed to this page