The molSimplify code automates discovery

We recently developed a code to automate the discovery and generation of inorganic complex structures. The code is available both as a user-friendly GUI and through commandline or input file interface on OS X and Linux. You can download the latest version of the code, the user guide and compiled executables by visiting http://molsimplify.mit.edu. Our divide-and-conquer force field preoptimization plus trained metal-ligand bond length approach has been demonstrated to generate structures close to geometry optimized results from DFT, greatly speeding up the determination of properties from first-principles.

You can learn more about how molSimplify works by reading the original publication here! For a quick start with molSimplify, you can also check out our recent tutorials here and here.

About Us

The Kulik group focuses on the development and application of new electronic structure methods and atomistic simulations tools in the broad area of catalysis.

Our Interests

We are interested in transition metal chemistry, with applications from biological systems (i.e. enzymes) to nonbiological applications in surface science and molecular catalysis.

Our Focus

A key focus of our group is to understand mechanistic features of complex catalysts and to facilitate and develop tools for computationally driven design.

Contact Us

Questions or comments? Let us know! Contact Dr. Kulik: