Dataset Information

TmQM Dataset-Quantum Geometries and Properties of 86k Transition Metal Complexes.

ABSTRACT: We report the transition metal quantum mechanics (tmQM) data set, which contains the geometries and properties of a large transition metal-organic compound space. tmQM comprises 86,665 mononuclear complexes extracted from the Cambridge Structural Database, including Werner, bioinorganic, and organometallic complexes based on a large variety of organic ligands and 30 transition metals (the 3d, 4d, and 5d from groups 3 to 12). All complexes are closed-shell, with a formal charge in the range {+1, 0, -1}e. The tmQM data set provides the Cartesian coordinates of all metal complexes optimized at the GFN2-xTB level, and their molecular size, stoichiometry, and metal node degree. The quantum properties were computed at the DFT(TPSSh-D3BJ/def2-SVP) level and include the electronic and dispersion energies, highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies, HOMO/LUMO gap, dipole moment, and natural charge of the metal center; GFN2-xTB polarizabilities are also provided. Pairwise representations showed the low correlation between these properties, providing nearly continuous maps with unusual regions of the chemical space, for example, complexes combining large polarizabilities with wide HOMO/LUMO gaps and complexes combining low-energy HOMO orbitals with electron-rich metal centers. The tmQM data set can be exploited in the data-driven discovery of new metal complexes, including predictive models based on machine learning. These models may have a strong impact on the fields in which transition metal chemistry plays a key role, for example, catalysis, organic synthesis, and materials science. tmQM is an open data set that can be downloaded free of charge from https://github.com/bbskjelstad/tmqm.

SUBMITTER: Balcells D

PROVIDER: S-EPMC7768608 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

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tmQM Dataset-Quantum Geometries and Properties of 86k Transition Metal Complexes.

Balcells David D Skjelstad Bastian Bjerkem BB

Journal of chemical information and modeling 20201109 12

We report the transition metal quantum mechanics (tmQM) data set, which contains the geometries and properties of a large transition metal-organic compound space. tmQM comprises 86,665 mononuclear complexes extracted from the Cambridge Structural Database, including Werner, bioinorganic, and organometallic complexes based on a large variety of organic ligands and 30 transition metals (the 3d, 4d, and 5d from groups 3 to 12). All complexes are closed-shell, with a formal charge in the range {+1, ...[more]

PMID: 33166143

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Project description:High-throughput computational screening has emerged as a critical component of materials discovery. Direct density functional theory (DFT) simulation of inorganic materials and molecular transition metal complexes is often used to describe subtle trends in inorganic bonding and spin-state ordering, but these calculations are computationally costly and properties are sensitive to the exchange-correlation functional employed. To begin to overcome these challenges, we trained artificial neural networks (ANNs) to predict quantum-mechanically-derived properties, including spin-state ordering, sensitivity to Hartree-Fock exchange, and spin-state specific bond lengths in transition metal complexes. Our ANN is trained on a small set of inorganic-chemistry-appropriate empirical inputs that are both maximally transferable and do not require precise three-dimensional structural information for prediction. Using these descriptors, our ANN predicts spin-state splittings of single-site transition metal complexes (i.e., Cr-Ni) at arbitrary amounts of Hartree-Fock exchange to within 3 kcal mol-1 accuracy of DFT calculations. Our exchange-sensitivity ANN enables improved predictions on a diverse test set of experimentally-characterized transition metal complexes by extrapolation from semi-local DFT to hybrid DFT. The ANN also outperforms other machine learning models (i.e., support vector regression and kernel ridge regression), demonstrating particularly improved performance in transferability, as measured by prediction errors on the diverse test set. We establish the value of new uncertainty quantification tools to estimate ANN prediction uncertainty in computational chemistry, and we provide additional heuristics for identification of when a compound of interest is likely to be poorly predicted by the ANN. The ANNs developed in this work provide a strategy for screening transition metal complexes both with direct ANN prediction and with improved structure generation for validation with first principles simulation.

Dataset Information

TmQM Dataset-Quantum Geometries and Properties of 86k Transition Metal Complexes.

Publications

tmQM Dataset-Quantum Geometries and Properties of 86k Transition Metal Complexes.

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