cff-version: 1.2.0
abstract: "<p>MACE is an open source toolkit for the automated screening and discovery of metal complexes.&nbsp;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&nbsp; <a href="https://doi.org/10.1021/acs.jctc.3c01313" target="_blank"><strong><u>"MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis", J. Chem. Theory Comput.</u></strong></a></p>"
authors:
  - family-names: Pidko
    given-names: Evgeny
    orcid: "https://orcid.org/0000-0001-9242-9901"
  - family-names: Chernyshov
    given-names: Ivan
title: "Source, documentation, tests: MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and its Applications in Computational Catalysis"
keywords:
version: 1
identifiers:
  - type: doi
    value: 10.4121/7a53ad3c-73b2-401a-b9a4-e4def0aa71e3.v1
license: GPL-3.0
date-released: 2024-02-19