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

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).

arXiv comment26 pages

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• El Agente: An Autonomous Agent for Quantum Chemistry
• mkite: A distributed computing platform for high-throughput materials simulations
• Discovery and Engineering of Low Work Function Perovskite Materials