Rasha Atwi, Matthew Bliss, and Nav Nidhi Rajput

Stony Brook University

MISPR is a software that executes, manages, and stores computational materials science simulations. It contains pre-defined density functional theory (DFT) and molecular dynamics (MD) workflows to calculate and analyze different properties of materials. MISPR uses MDPropTools to perform MD analysis.

You can either download the source from GitHub and compile yourself, or install directly using pip. Please see the Installation page for detailed instructions.

• MISPR Website: Visit this site to get an overview of MISPR, check the installation instructions, and follow MISPR tutorials
• MISPR API Reference
• Resources

Please include the following two citations if MISPR and/or MDPropTools were used for an academic study:

• Atwi, R., Bliss, M., Makeev, M., & Rajput, N. N. (2022). MISPR: An automated infrastructure for high-throughput DFT and MD simulations. Scientific Reports, 12(1), 1-16.
• Atwi, R., Chen, Y., Han, K. S., Mueller, K. T., Murugesan, V., & Rajput, N. N. (2022). An automated framework for high-throughput predictions of NMR chemical shifts within liquid solutions. Nature Computational Science, 2(2), 112-122.

MISPR is a free, open-source software package (distributed under the MIT license).