Welcome to epic-mace’s documentation!

epic-mace (MACE = MetAl Complexes Embedding) is an open source python library and command-line tool for the automated screening and discovery of metal complexes. The software is developed by Ivan Chernyshov as part of the Evgeny Pidko Group in the Department of Chemical Engineering at TU Delft. Its features are to discover all possible configurations for square-planar and octahedral mononuclear metal complexes, and generate atomic 3D coordinates suitable for quantum-chemical computations. epic-mace shows high performance (> 99% success rate) for complexes of ligands of high denticity (up to 6), and is well-suited for the development of a massive computational pipelines aimed at solving problems of homogeneous catalysis.

Main features

  1. Stereomer search for octahedral and square-planar complexes.

  2. Generation of 3D atomic coordinates, including instruments for conformer sampling.

  3. Modification of ligands with predefined substituents.

  4. Generation of geometry of coordinated ligands for molSimplify.

  5. Two available interfaces:

    • command-line interface for routine tasks;

    • Python package for organizing complex computational pipelines.

Indices and tables