Software
- Enhancing Cyberinfrastructure through the development of XtalOpt, our free and open source EA designed to predict crystal structures. Get the source code and documentation.
- Interfaced the Yet Another extended Hueckel Molecular Orbital Package (YAeHMOP) with Avogadro. Our Journal of Chemical Eduction Paper on the implementation can be found here.
- Our program XtalComp can be used to determine if two different representations describe the same crystal structure. Try our interactive XtalComp tool!
- Implemented crystallography extension in the Avogadro molecular editor.
- Our program RandSpg can be used to create random structures with specific spacegroups. Try our interactive RandSpg tool!
- Developed the PRAPs package for generating robust and accurate machine learned potentials using the MTP framework.