Source, documentation, tests: MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis

DOI:10.4121/7a53ad3c-73b2-401a-b9a4-e4def0aa71e3.v1
The DOI displayed above is for this specific version of this dataset, which is currently the latest. Newer versions may be published in the future. For a link that will always point to the latest version, please use
DOI: 10.4121/7a53ad3c-73b2-401a-b9a4-e4def0aa71e3

Datacite citation style

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
Other citation styles (APA, Harvard, MLA, Vancouver, Chicago, IEEE) available at Datacite

Software

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

Funding

  • Nederlandse Organisatie voor Wetenschappelijk Onderzoek

Organizations

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

To access the source code, use the following command:

git clone https://data.4tu.nl/v3/datasets/b4e720b9-03ec-4227-8a31-88883ab80d74.git

Or download the latest commit as a ZIP.