Meet the Team
Patrick Avery, Ph.D.
Staff R&D Engineer
Kitware Remote
Ph.D. in Computational Chemistry
University at Buffalo
B.S. in Chemistry
Bob Jones University
Patrick Avery leads several materials science and chemistry projects on the Scientific Computing Team at Kitware. He has experience in a variety of fields, including x-ray diffraction, electron tomography, x-ray computed tomography, 4D STEM, molecular databases, 3D visualization of molecules and crystals, and holographic visualization. He also serves on Kitware’s Open Door Scholarship committee.
Patrick completed his bachelor’s degree in chemistry at Bob Jones University in 2014. He then began his Ph. D. in computational chemistry with the University at Buffalo, where he developed methodology in crystal structure prediction algorithms. During his Ph. D., Patrick participated in the 2016 Google Summer of Code with the Open Chemistry project. He received a Molecular Sciences Software Institute fellowship in the fall of 2017 and then interned with Kitware in the summer of 2018. In February 2019, he completed all of his doctoral requirements and received his doctorate in June 2019. He joined Kitware’s Scientific Computing Team in March 2019.
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
- 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]
