1. Kitware Inc Clifton Park New York USA
2. National Synchrotron Light Source II (NSLS‐II), Brookhaven National Laboratory Upton New York USA
3. Department of Chemical and Biological Engineering University at Buffalo, SUNY Buffalo New York USA
4. Computational Research Division, Lawrence Berkeley National Laboratory Berkeley California USA
5. Computational and Data‐Enabled Science and Engineering Graduate Program University at Buffalo, SUNY Buffalo New York USA
6. New York State Center of Excellence in Materials Informatics Buffalo New York USA