Outreach & More
- Enhancing Cyberinfrastructure through the development of XtalOpt, our free and open source EA designed to predict crystal structures.
Get the source code and documentation.
XtalOpt has been implemented as an extension to the Avogadro molecular editor.
- Our new program XtalComp can be used to determine if two different representations
describe the same crystal structure. Try our interactive XtalComp tool!
- Mentor in the URGE to Compute (Undergraduate Research Group Experiences in Computational Mathematics) program.