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Search for thermodynamically stable ambient-pressure superconducting hydrides in GNoME database
Antonio Sanna, Tiago F. T. Cerqueira, Ekin Dogus Cubuk +2
Hydrides are considered to be one of the most promising families of compounds for achieving high temperature superconductivity. However, there are very few experimental reports of…
System of Agentic AI for the Discovery of Metal-Organic Frameworks
Theo Jaffrelot Inizan, Sherry Yang, Aaron Kaplan +12
Generative models and machine learning promise accelerated material discovery in MOFs for CO2 capture and water harvesting but face significant challenges navigating vast chemical…
Computational search for materials having a giant anomalous Hall effect in the pyrochlore and spinel crystal structures
Sean Sullivan, Seungjun Lee, Nathan J. Szymanski +4
Ferromagnetic pyrochlore and spinel materials with topological flat bands are of interest for their potential to exhibit a giant anomalous Hall effect (AHE). In this work, we prese…
A practical guide to machine learning interatomic potentials -- Status and future
Ryan Jacobs, Dane Morgan, Siamak Attarian +27
The rapid development and large body of literature on machine learning interatomic potentials (MLIPs) can make it difficult to know how to proceed for researchers who are not exper…