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.