molSimplify: Introduction

molSimplify is an open source Python code that enables high-throughput screening in inorganic chemistry. It generates high-quality geometries of transition metal complexes for use as input in electronic structure calculations. Our trained neural network can also predict certain quantum mechanical properties at near-zero cost.

A diverse array of metals, ligands and coordination geometries are supported. Further, the code can also functionalize a more complex structure (e.g. a porphyrin or other metal-ligand complex) by including additional ligands or replacing existing ones.

The user can specify many options either from the commandline or using an input file. Alternatively, molSimplify also includes a Graphical User Interface (GUI) that can be used to access some functionality in a user-friendly manner. Click here for installation instructions, and refer to our tutorials for demonstrations of how to use key features.

A set of generated files used for benchmarking molSimplify in our publication is available for download. This folder provides .xyz coordinate files and Terachem output files a variety of structures. Note that with gradual improvements to the code, structures generated by the latest version will be different, and in many cases, much better.


Heather J. Kulik
Heather J. Kulik
Associate Professor of Chemical Engineering