Materials Modeling Software and Tools

Materials Data Curation System provides a means for capturing, sharing, and transforming materials data into a structured format that is XML-based and amenable to transformation to other formats. https://github.com/usnistgov/MDCS ; https://github.com/MDCS-community

Materials Resource Registry software provides an open source registry tool that makes content available via both a web-based user interface and a RESTful API. Metadata harvesting between data providers and service providers is made possible using the OAI-PMH version 2.0 protocol. https://github.com/usnistgov/MaterialsResourceRegistry

Roots and Rules provides a strategy for extensible, evolving terminology for the MGI by creating meaningful machine generated snippets to index and search documents. The meaningful snippets are generated with novel Natural Language Processing techniques integrated with the root and rule-based linguistic concepts of some Indo-European languages. https://randr.nist.gov/mgi/Default.aspx

Cloud of Reproducible Records (CoRR) is a cloud infrastructure for storing, disseminating, federating and collaborating on reproducible record atoms. It is composed of two Python Flask REST web services (Cloud and API), a cloud storage space, a MongoDB database and a Material Design AJAX web front-end. https://mgi.nist.gov/cloud-reproducible-records

OOF (Object-Oriented Finite Element Analysis) helps materials scientists calculate macroscopic properties from images of real or simulated microstructures. It reads an image, assigns material properties to features in the image, and conducts virtual experiments to determine the macroscopic properties of the microstructure. https://www.ctcms.nist.gov/oof/

ZENO calculates basic properties required in the characterization of polymer and nanoparticles such as the electric polarizability tensor, intrinsic conductivity, self-capacitance, intrinsic viscosity, radius of gyration and radius of gyration tensor to characterize polymer and nanoparticle shape, hydrodynamic radius (and thus the diffusion coefficient and  sedimentation coefficient), Smoluchowki rate constant, and more. https://github.com/usnistgov/ZENO

FiPy is an object oriented, partial differential equation solver, written in Python based on a standard finite volume approach. https://www.ctcms.nist.gov/fipy/index.html

The Materials Knowledge Materials (MKS) in Python (PyMKS) framework is an object-oriented set of tools and examples, that provide high-level access to the MKS framework for rapid creation and analysis of structure-property-processing relationships. http://pymks.org/en/latest/rst/README.html

Open Calphad (OC) is an open source tool for performing thermodynamic calculations using the CALPHAD method. OC enables the calculation of phase equilibria and thermodynamic properties using the general compound energy formalism for the description of the composition dependence of the phase properties. http://www.opencalphad.org/

Materials Design Toolkit provides a generic framework for materials design linking CALPHAD tools with mechanistic property models and a genetic algorithm for design optimization. https://mgi.nist.gov/materials-design-toolkit