Software

StructOpt app

 

structOpt

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

 

MAterials Simulation Toolkit (MAST)

 

mast

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).

Download code  |  The MAST manual |  Source

DOIs for MAST versions: dx.doi.org/10.5281/zenodo.11916dx.doi.org/10.5281/zenodo.11917

 

Diffusion Data App

CMG_Software_diffusion

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

mhub

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

 

AtomTouch

atouch

AtomTouch is a 3D interactive mobile platform (e.g., tablet) molecular simulation software tool for educational purposes (in beta development). Project pageOnline App, IOS App – “AtomTouch” on Google play and iTunes, Open source code.

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