MAST

Official Resources

• Homepage: https://github.com/uw-cmg/MAST
• Documentation: https://mast-docs.readthedocs.io/
• Source Repository: https://github.com/uw-cmg/MAST
• License: MIT License

Overview

MAST (MAterials Simulation Toolkit) is a python tool for managing computational materials science workflows. Developed by the Computational Materials Group at the University of Wisconsin-Madison, it focuses on automating defect workflow calculations, diffusion, and phonon calculations using VASP.

Scientific domain: Workflow automation, defects, diffusion
Target user community: VASP users, defect researchers

Capabilities (CRITICAL)

• Workflow Management: Automates dependency handling (e.g., relax -> static -> phonon).
• Defects: Specialized workflows for point defect formation energies.
• Diffusion: NEB workflows.
• Recipes: Input-file driven workflow definition.

Sources: MAST documentation, Comp. Mater. Sci. 136, 172 (2017)

Inputs & Outputs

• Input formats: Input recipe files
• Output data types: VASP outputs, summary CSVs

Interfaces & Ecosystem

• VASP: Primary engine.
• Pymatgen: Used for structure manipulation.

Workflow and Usage

1. Define a recipe file (text format) specifying ingredients (calculations) and the process (dependencies).
2. Run mast command.

Performance Characteristics

• Lightweight
• Tailored for specific research tasks (defects/diffusion)

Application Areas

• Defect thermodynamics
• Ion transport in battery materials

Community and Support

• Developed by Morgan Group (UW-Madison)
• Status: Less active than Atomate/AiiDA (Last major updates ~2018)

Verification & Sources

Primary sources:

1. GitHub: https://github.com/uw-cmg/MAST
2. Publication: T. Mayeshiba et al., Comp. Mater. Sci. 136, 172 (2017)

Confidence: VERIFIED

Verification status: ✅ VERIFIED

• Website: ACTIVE (GitHub)
• Documentation: AVAILABLE
• Source: OPEN (GitHub)
• Development: MAINTENANCE/INACTIVE
• Applications: Defect workflows, NEB