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

Taylor, Michael G. (ORCID:0000000343272746); Burrill, Daniel J.; Janssen, Jan; Batista, Enrique R. (ORCID:0000000230744022); Perez, Danny (ORCID:0000000330285249); Yang, Ping (ORCID:0000000347262860)

doi:10.1038/s41467-023-38169-2

DOE OSTI · 1973718

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

Taylor, Michael G. (ORCID:0000000343272746)·Burrill, Daniel J.·Janssen, Jan·Batista, Enrique R. (ORCID:0000000230744022)·Perez, Danny (ORCID:0000000330285249)·Yang, Ping (ORCID:0000000347262860)

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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.

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Taylor, Michael G. (ORCID:0000000343272746), Burrill, Daniel J., Janssen, Jan, Batista, Enrique R. (ORCID:0000000230744022), Perez, Danny (ORCID:0000000330285249), Yang, Ping (ORCID:0000000347262860). 2023-05-15. Architector for high-throughput cross-periodic table 3D complex building. https://doi.org/10.1038/s41467-023-38169-2

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