molSimplify is an open source, Python-based utility created to facilitate high-throughput screening of transition metal complexes (TMCs). Within the Kulik group, we are constantly working to improve molSimplify and expand its capabilities.
While this webserver provides a small sample of molSimplify’s abilities, the full utility is much more powerful. Between the command line and more advanced interaction using Python, molSimplify includes the following features:
- Advanced structure generation/manipulation
- Any coordination geometry + mononuclear metal center
- Custom centers
- Periodic slabs
- Placing structures on slabs
- More than 150 built-in ligands + ability to add custom ligands
- Ligand functionalization
- Force field optimizations
- Manipulation + filetype conversion of existing structures
- Artificial neural net predictions from connectivity graphs
- Spin state dependent structures
- Spin-splitting energies
- HOMO/LUMO energetics
- Redox potentials
- Oxo formation energies
- Structures likely to have bad DFT geometries or spin contamination
- Job preparation and management for TeraChem (partial ORCA support)
- Prepare input files automatically
- Submit and monitor calculations
- Dynamically predict failure of running calculations
- Adjust and resubmit failed calculations
*features not available via command line are italicized