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74 papers · 1 filter
Geographic-style maps with a local novelty distance help navigate the materials space
Daniel E Widdowson, Vitaliy A Kurlin
With the advent of self-driving labs promising to synthesize large numbers of new materials, new automated tools are required for checking potential duplicates in existing structur…
Learning Atoms from Crystal Structure
Andrij Vasylenko, Dmytro Antypov, Sven Schewe +4
Computational modelling of materials using machine learning, ML, and historical data has become integral to materials research. The efficiency of computational modelling is strongl…
Roadmap for Animate Matter
Giorgio Volpe, Nuno A. M. Araújo, Maria Guix +37
Humanity has long sought inspiration from nature to innovate materials and devices. As science advances, nature-inspired materials are becoming part of our lives. Animate materials…
The importance of definitions in crystallography
Olga Anosova, Vitaliy Kurlin, Marjorie Senechal
This paper was motivated by the articles "Same or different - that is the question" in CrystEngComm (July 2020) and "Change to the definition of a crystal" in the IUCr newsletter (…
First-principle quantum Monte-Carlo study of charge carrier mobility in organic molecular semiconductors
Johann Ostmeyer, Tahereh Nematiaram, Alessandro Troisi +1
We present a first-principle numerical study of charge transport in a realistic two-dimensional tight-binding model of organic molecular semiconductors. We use the Hybrid Monte Car…
Inorganic synthesis-structure maps in zeolites with machine learning and crystallographic distances
Daniel Schwalbe-Koda, Daniel E. Widdowson, Tuan Anh Pham +1
Zeolites are inorganic materials known for their diversity of applications, synthesis conditions, and resulting polymorphs. Although their synthesis is controlled both by inorganic…