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Published September 29, 2014 | Version v1
Software Open

MAterials Simulation Toolkit (MAST) version

  • 1. University of Wisconsin-Madison, Computational Materials Group


The MAterials Simulation Toolkit (MAST) is an automated workflow manager and post-processing tool.

MAST focuses on diffusion and defect workflows that use density functional theory. It interfaces primarily with the Vienna Ab-initio Simulation Package (VASP).

See our documentation at

All inquiries should be directed to Dane Morgan at

Lead developer:  Tam Mayeshiba

Active team for this version:  Tam Mayeshiba, Henry Wu, Zhewen Song, Wei Xie, Dane Morgan

Past team (major contributors): Glen Jenness, Kumaresh Visakan Murugan, Amy Kaczmarowski, Thomas Angsten

Past team (minor contributors): Nada Alameddine, Jihad Naja, Leland Barnard, Jie Deng, Hyunwoo Kim, Saswati De, Chandana Hosamane Kabbali, Parker Sear, Jesus Chavez


MAST is developed with support from the National Science Foundation under the Software Infrastructure for Sustained Innovation, Scientific Software Integration program, award number 1148011.


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Additional details

Related works

Is supplement to
10.1088/1367-2630/16/1/015018 (DOI)
11256/76 (Handle)
11256/102 (Handle)