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DOI: 10.4121/7a53ad3c-73b2-401a-b9a4-e4def0aa71e3

Pidko, Evgeny; Ivan Chernyshov (2024): Source, documentation, tests: MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis. Version 1. 4TU.ResearchData. software. https://doi.org/10.4121/7a53ad3c-73b2-401a-b9a4-e4def0aa71e3.v1

Categories

• Physical Chemistry (incl. Structural)
• Theoretical and Computational Chemistry
• Inorganic Chemistry
• Chemical Sciences

Keywords

automation chemoinformatics computational chemistry coordination chemistry homogeneous catalysis pincer ligands python3 rdkit transition metal complexes

Licence

GPL-3.0

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by Evgeny Pidko , Ivan Chernyshov

MACE is an open source toolkit for the automated screening and discovery of metal complexes. The main features of the MACE package are to discover all possible configurations for square-planar and octahedral metal complexes, and generate atomic 3D coordinates suitable for quantum-chemical computations. This dataset contains source code, documentation, CLI examples, and test cases for MACE workflow reported in  "MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis", J. Chem. Theory Comput.

History

• 2024-02-19 first online, published, posted

Publisher

4TU.ResearchData

Associated peer-reviewed publication

MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis

References

• https://doi.org/10.1021/acs.jctc.3c01313

Funding

• Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Organizations

TU Delft, Faculty of Applied Sciences, Department of Chemical Engineering