The MAterials Simulation Toolkit (MAST) for atomistic modeling of defects and diffusion

TL;DR

MAST is an open-source toolkit that streamlines atomistic defect and diffusion simulations by managing workflows, ensuring reproducibility, and tracking data provenance in materials research.

Contribution

It introduces a comprehensive workflow management and post-processing tool specifically designed for ab initio defect and diffusion simulations in materials science.

Findings

Facilitates reproducible defect and diffusion simulations.

Integrates research best practices into workflows.

Enables efficient data management and provenance tracking.

Abstract

The MAterials Simulation Toolkit (MAST) is a workflow manager and post-processing tool for ab initio defect and diffusion workflows. MAST codifies research knowledge and best practices for such workflows, and allows for the generation and management of easily modified and reproducible workflows, where data is stored along with workflow information for data provenance tracking. MAST is open-source and available for download (see PDF for links).