Architector for high-throughput cross-periodic table 3D complex building

Michael G. Taylor, Daniel J. Burrill, Jan Janssen, Enrique R. Batista (), Danny Perez () and Ping Yang ()
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Michael G. Taylor: Los Alamos National Laboratory
Daniel J. Burrill: Los Alamos National Laboratory
Jan Janssen: Los Alamos National Laboratory
Enrique R. Batista: Los Alamos National Laboratory
Danny Perez: Los Alamos National Laboratory
Ping Yang: Los Alamos National Laboratory

Nature Communications, 2023, vol. 14, issue 1, 1-11

Abstract: Abstract Rare-earth and actinide complexes are critical for a wealth of clean-energy applications. Three-dimensional (3D) structural generation and prediction for these organometallic systems remains a challenge, limiting opportunities for computational chemical discovery. Here, we introduce Architector, a high-throughput in-silico synthesis code for s-, p-, d-, and f-block mononuclear organometallic complexes capable of capturing nearly the full diversity of the known experimental chemical space. Beyond known chemical space, Architector performs in-silico design of new complexes including any chemically accessible metal-ligand combinations. Architector leverages metal-center symmetry, interatomic force fields, and tight binding methods to build many possible 3D conformers from minimal 2D inputs including metal oxidation and spin state. Over a set of more than 6,000 x-ray diffraction (XRD)-determined complexes spanning the periodic table, we demonstrate quantitative agreement between Architector-predicted and experimentally observed structures. Further, we demonstrate out-of-the box conformer generation and energetic rankings of non-minimum energy conformers produced from Architector, which are critical for exploring potential energy surfaces and training force fields. Overall, Architector represents a transformative step towards cross-periodic table computational design of metal complex chemistry.

Date: 2023
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DOI: 10.1038/s41467-023-38169-2

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