Meet the Team
Patrick Avery, Ph.D.
Technical Leader
Kitware Remote
Ph.D. in Computational Chemistry
University at Buffalo
B.S. in Chemistry
Bob Jones University
Patrick Avery is a Technical Leader on the Scientific Computing Team at Kitware, where he develops scientific software for synchrotrons and electron microscopes. He created HEXRDGUI, the graphical interface to HEXRD, an open-source package for high-energy x-ray diffraction analysis. HEXRD is used for high-energy diffraction microscopy (HEDM) as well as high-pressure and dynamic compression experiments. He also leads development of Tomviz, an open-source platform for electron and x-ray tomography, and is principal investigator of a DOE SBIR Phase II project bringing multivariate visualization and AI-assisted interactive segmentation to Tomviz, VTK, and ParaView. He builds web-based scientific applications with trame, Kitware’s Python framework for interactive web applications. Earlier at Kitware, he helped build stempy, which counts electrons at acquisition rate for the 4D Camera at the National Center for Electron Microscopy and is still in use there.
Patrick earned his Ph.D. in computational chemistry from the University at Buffalo, where he led development of later versions of the XtalOpt evolutionary algorithm for crystal structure prediction and used machine learning to guide searches for superhard materials. During his doctorate he held a Molecular Sciences Software Institute fellowship and took part in Google Summer of Code with Open Chemistry. He interned at Kitware in 2018 and joined full time in 2019. He serves on Kitware’s Open Door Scholarship committee.
Professional Associations & Service
Member of the American Physical Society (APS), 2023 – present
Member of the APS Topical Group on the Compression of Condensed Matter, 2023 – present
Publications
- C. Lonsdale et al., "Structure of niobium to 365 GPa using ultrafast x-ray diffraction and shock compression," Physical Review B, vol. 114, no. 15, pp. 154101, Sep. 2026. [URL]
- P. Avery, A. Genova, D. Lipsa, S. Jourdain, A. Deb, A. Kumar, A. Michelson, H. Yan, and K. Mueller, "Multivariate Volume Rendering in VTK, ParaView, and Tomviz: Desktop and Web Implementations," Microscopy and Microanalysis, vol. 32, no. Supplement_1, pp. ozag053.1026, Jul. 2026. [URL]
- P. Avery, S. Jhaveri, C. Tsolakis, S. Jourdain, A. Deb, A. Kumar, X. Zhang, H. Yan, X. Huang, and K. Mueller, "Multivariate Volume Data: Advances in Visualization and Analysis Techniques," Microscopy and Microanalysis, vol. 31, no. Supplement_1, pp. ozaf048.1150, Jul. 2025. [URL]
- P. Avery, S. Jourdain, and P. O’Leary, "trame: an Open Source Framework for Efficiently Building Interactive Visualization and Analysis Applications," Microscopy and Microanalysis, vol. 30, no. Supplement_1, pp. ozae044.1100, Jul. 2024. [URL]
- L. Condon, A. Farley, S. Jourdain, P. O’leary, P. Avery, L. Gallagher, C. Chennault, and R. Maxwell, "ParFlow Sand Tank: A tool for groundwater exploration," Journal of Open Source Education, vol. 6, no. 61, pp. 179, Mar. 2023. [URL]
- J. Schwartz, C. Harris, J. Pietryga, H. Zheng, P. Kumar, A. Visheratina, N. Kotov, B. Major, P. Avery, P. Ercius, U. Ayachit, B. Geveci, D. Muller, A. Genova, Y. Jiang, M. Hanwell, and R. Hovden, "Real-time 3D analysis during electron tomography using tomviz," Nature Communications, vol. 13, no. 1, pp. 4458, Aug. 2022. [URL]
- Z. Falls, P. Avery, X. Wang, K. Hilleke, and E. Zurek, "The XtalOpt Evolutionary Algorithm for Crystal Structure Prediction," The Journal of Physical Chemistry C, vol. 125, no. 3, pp. 1601-1620, Jan. 2021. [URL]
- M. Hanwell, C. Harris, A. Genova, M. Haghighatlari, M. El Khatib, P. Avery, J. Hachmann, and W. Jong, "Open Chemistry, JupyterLab , REST , and quantum chemistry," International Journal of Quantum Chemistry, Sep. 2020. [URL]
- P. Ercius, I. Johnson, H. Brown, P. Pelz, S. Hsu, B. Draney, E. Fong, A. Goldschmidt, J. Joseph, J. Lee, J. Ciston, C. Ophus, M. Scott, A. Selvarajan, D. Paul, D. Skinner, M. Hanwell, C. Harris, P. Avery, T. Stezelberger, C. Tindall, R. Ramesh, A. Minor, and P. Denes, "The 4D Camera – An 87 kHz Frame-rate Detector for Counted 4D-STEM Experiments," Microscopy and Microanalysis, vol. 26, no. S2, pp. 1896-1897, Aug. 2020. [URL]
- P. Avery, X. Wang, C. Oses, E. Gossett, D. Proserpio, C. Toher, S. Curtarolo, and E. Zurek, "Predicting superhard materials via a machine learning informed evolutionary structure search," npj Computational Materials, vol. 5, no. 1, pp. 89, Dec. 2019. [URL]
- P. Avery, C. Toher, S. Curtarolo, and E. Zurek, "XtalOpt Version r12: An open-source evolutionary algorithm for crystal structure prediction," Computer Physics Communications, vol. 237, pp. 274-275, Apr. 2019. [URL]
- P. Avery, Z. Falls, and E. Zurek, "XtalOpt version r11: An open-source evolutionary algorithm for crystal structure prediction," Computer Physics Communications, vol. 222, pp. 418-419, Jan. 2018. [URL]
- P. Avery, H. Ludowieg, J. Autschbach, and E. Zurek, "Extended Hückel Calculations on Solids Using the Avogadro Molecular Editor and Visualizer," Journal of Chemical Education, vol. 95, no. 2, pp. 331-337, Feb. 2018. [URL]
- P. Avery, Z. Falls, and E. Zurek, "XtalOpt Version r10: An open–source evolutionary algorithm for crystal structure prediction," Computer Physics Communications, vol. 217, pp. 210-211, Aug. 2017. [URL]
- P. Avery and E. Zurek, "RandSpg: An open-source program for generating atomistic crystal structures with specific spacegroups," Computer Physics Communications, vol. 213, pp. 208-216, Apr. 2017. [URL]
- Z. Falls, A. Vacanti, P. Avery, A. Shamp, and E. Zurek, "XtalOpt version r9: An open-source evolutionary algorithm for crystal structure prediction," Computer Physics Communications, vol. 199, pp. 178-179, Feb. 2016. [URL]
- A. Shamp, T. Terpstra, T. Bi, Z. Falls, P. Avery, and E. Zurek, "Decomposition Products of Phosphine Under Pressure: PH 2 Stable and Superconducting?," Journal of the American Chemical Society, vol. 138, no. 6, pp. 1884-1892, Feb. 2016. [URL]
