StructOpt app



The StructOpt app provides a general genetic algorithm based optimizer in python targeted at identifying stable atomic structures.


MAterials Simulation Toolkit (MAST) & MAterials Simulation Toolkit – Machine Learning (MAST-ML)



MAST is an automated workflow manager and post-processing tool that focuses on diffusion and defect workflows using density functional theory. It interfaces primarily with the Vienna Ab-initio Simulation Package (VASP).

MAST-ML is an automated tool for setting up, executing, and managing output machine learning tasks in materials science.

Download code  |  The MAST manual |  Source (MAST) |  Source (MAST-ML)

DOIs for MAST versions:


Diffusion Data App


Diffusion Data App is a database of over 250 (and growing) impurity diffusion coefficients calculated with ab initio density functional theory. Includes hosts Mg, Al, Cu, Ni, Pd, Pt, and W.




MaterialsHUB is an online hub of applications for computational materials science research and education related to defects and diffusion.




AtomTouch is a 3D interactive mobile platform (e.g., phone, tablet) molecular simulation software tool for educational purposes.

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