Materials, Automated

Automated materials data workflows on request

Welcome to Materials, Automated!

Our vision is to automate repetitive data analysis workflows for anyone working with materials data in materials chemistry, physics, or science. If you find yourself spending a lot of time doing the same thing with your data and can provide sample inputs and outputs, submit a feature request issue requesting an automated version. We will then provide a coding session to produce Python code in a Jupyter notebook to automate the process. Coding will be done live and broadcast over Zoom during “speed writing” sessions on Tuesday afternoons. Following the lessons live, or watching the recording later, lets anyone follow how this kind of work is done.

These remote sessions are open to anyone around the world and all the tools will be available right here through the Materials, Automated site. Think of it as a materials data podcast, but with coding instead of just talk.

The eventual vision is for anyone in the world to submit workflow requests and get a tool in return, on the condition the tool and representative sample data are made available here and to the entire materials community.

Did we mention that it’s free and openly available?

Have a tool to share with the materials community? Have an enhancement to an existing tool? Submit a pull request to have it included.

We still have a lot to work out, like: will there be live discussion during the speed coding or is it more efficient to let Prof. McQueen just go about the job and describe what he’s doing without too many interuptions, where can we organize asynchronous discussions after the session?


  1. Curie-Weiss analysis of magnetization data. Binder

  2. Automatic Summation and Related Parsing of Electronic Structure Code Output. Binder

  3. Automatic Analysis of Phonon Contributions to Specific Heat. Binder

  4. Testing Models of Electrical Conductivity/Resistivity. Binder

  5. Running an External Program: Simulating Diffraction with DIFFaX. Binder

  6. Automatic Fitting of Faulted Crystal Structures. Binder

  7. Automatic Presentation and Comparison of X-Ray Data. Binder

  8. Laue Diffraction Overlays and Simulations. Binder

  9. Data Transformations: Part 1 Binder

  10. Micro-CT Automated Reconstruction/Handling

  11. Automated COHP Analysis Binder

  12. Simple Williamson-Hall Analysis Binder

  13. Hyperspectral Band Gap Determination Binder

  14. Magnetization Interpolation Binder