CMI Open Source

Success for the Critical Materials Institute will be defined by how well it meets its mission to assure supply chains of materials critical to clean energy technologies. One goal of CMI is minimizing the time to discovery and the time between discovery and deployment. To do this, the CMI team includes both research and industrial partners. Another way is developing tools for research. Two tools developed by CMI scientists are open source software. Parfit and HostDesigner are open source software that help researchers reduce research time from years to months.

Parfit

ParFit is a flexible and extendable framework and a library of classes for fitting force-field parameters to data from high-level ab-initio calculations on the basis of deterministic and stochastic algorithms. The code is written in Python with object-oriented constructs and is using the highly versatile Python libraries numpy, scipy, matplotlib and pyevolve. The code fits MM3 and Merck force-field parameters, and could be extended to other force-field types.

ParFit is an open source software package developed by CMI researchers F. Zahariev, M. Dick-Perez, N. De Silva, T. L. Windus, and M. S. Gordon and is now available for download here

HostDesigner

HostDesigner is a computer-aided molecular design code that enables the general application of de novo structure-based methods to problems in chemistry and material science.  Its purpose is to identify organic molecules with 3D structures that match user-input specifications.  To accomplish this, the code connects chemical fragments to build millions of potential molecules, evaluates the resulting structures based on geometric constraints, and outputs a rank-ordered list of candidates.  Example applications include the design of metal ion sequestering agents for use in separations processes, molecules that form self-assembled nanoscale containers, and molecular building blocks for metal-organic frameworks.

HostDesigner was developed by Benjamin P. Hay of Supramolecular Design. HostDesigner is available here.

Additional information is available in this CMI news release at Ames Laboratory: link

diagram for ParFit open-source software developed by CMI