Package cookbook

MACE is an open source toolkit for the automated screening and discovery of octahedral and square-planar mononuclear complexes. The software generates all possible configurations for square-planar and octahedral metal complexes and atomic 3D coordinates suitable for quantum-chemical computations. It supports ligands of high complexity and can be used for the development of a massive computational pipelines aimed at solving problems of homogenious catalysis.

This document showcases the main features of MACE and provides example recipes of how to carry out particular tasks using the available functionality.