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PyMKS – The Materials Knowledge System in Python

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The Materials Knowledge Systems (MKS) is a novel data science approach for solving multiscale materials science problems. It uses techniques from physics, machine learning, regression analysis, signal processing, and spatial statistics to create processing-structure-property relationships. The MKS carries the potential to bridge multiple length scales using localization and homogenization linkages, and provides a data driven framework for solving inverse material design problems.

See these references for further reading:

  • Computationally-Efficient Fully-Coupled Multi-Scale Modeling of Materials Phenomena Using Calibrated Localization Linkages, S. R. Kalidindi; ISRN Materials Science, vol. 2012, Article ID 305692, 2012, doi:10.5402/2012/305692.

  • Formulation and Calibration of Higher-Order Elastic Localization Relationships Using the MKS Approach, Tony Fast and S. R. Kalidindi; Acta Materialia, vol. 59 (11), pp. 4595-4605, 2011, doi:10.1016/j.actamat.2011.04.005

  • Developing higher-order materials knowledge systems, T. N. Fast; Thesis (PhD, Materials engineering)--Drexel University, 2011, doi:1860/4057.


The Materials Knowledge Materials in Python (PyMKS) framework is an object-oriented set of tools and examples, written in Python, that provide high-level access to the MKS framework for rapid creation and analysis of structure-property-processing relationships. A short introduction on how to use PyMKS is outlined in the introductory example and example cases can be found in the examples section. Both code and examples contributions are welcome.


Start with the PyMKS examples, especially the introductory example.


Mailing List

Please feel free to ask open-ended questions about PyMKS on the list.


For immediate help, please feel free to participate on Gitter.

Financial Support

Financial support for the development of PyMKS is provided by the Georgia Tech Institute of Materials, the National Institute of Standards and Technology, the Air Force Office of Scientific Research, the Office of Naval Research and the National Science Foundation.


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