Metallurgical and Materials Transactions A

, Volume 40, Issue 10, pp 2301–2318 | Cite as

The Design of a Software Environment for Organizing, Sharing, and Archiving Materials Data

  • Donald E. Boyce
  • Paul R. Dawson
  • Matthew P. Miller


A versatile system for organizing, sharing, and archiving materials data is presented. The system structure is based on a division between the primary, numeric data and their metadata; metadata are further broken into material structure information and data source information. The system was implemented in software, with the data repository and metadata database reflecting the core structure. Versatility of the system arises from its configurability and extensibility. A standard configuration is discussed, and a detailed example is used to illustrate the application of the system. The software is freely available by contacting the corresponding authors.


Primary Data Orientation Distribution Function Integrate Computational Material Engineering Virtual Sample Repository Server 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



Funding for this work was provided by the ONR and DARPA D 3-D program, under Grant Nos. N00014-05-1-0505 and N00014-05-1-0506. Thanks also to the iMET 3-D team led by George Spanos and Andrew Geltmacher. We are grateful for the use of particular data sets contributed by Dave Rowenhorst, NRL, and by Jun-Sang, Park and Christos Efstathiou of Cornell, with help from Ulrich Lienert at APS. A number of open source packages were used in the development of the MDE software system. Table I lists packages that were used directly or indirectly. This software is freely available; contact the corresponding author if interested.
Table I

Open Source Packages


This is the primary development language used in the MDE.


This python package provides access to the wxWidgets library.


This is a cross-platform GUI library.


This is a python module, written by D’Arcy J.M. Cain, that interfaces to a PostgreSQL database.


This is the relational database system used in the MDE. Other systems, such as MySQL, could be used instead, but would require incorporation of the appropriate python interface package into the MDE code.


This is a python binding, written by Randall Hopper, for the DXLink library, and this is used in the MDE to control the openDx visualization plug-in.


This is a powerful software package for the visualization of scientific data.


Secure shell (SSH) commands are executed at the system level for data transfers.



a predefined operation initiated by the MDE GUI for operating on selected data groups. p. 5


application programming interface. p. 6

data attribute

an informational variable associated with a data set or collection of data sets; the attribute may or may not have a value associated with it. p. 4

data format

a set of specifications for the structure of data files. p. 3

data group

a collection of related data sets. p. 4

data repository

the part of the MDE system involved with storing data files and their structural information. p. 2

data set

a single array of data; typically, this is a 2-D array of data values in rows and columns listed in a data file, but it can also be an abstract array, such as a regular array defined by a repeating pattern. p. 4

data source

the origin of the data sets under consideration; commonly, this would be an experiment or a simulation, but the actual definition and details are specific to a project and are configurable in the MDE system. p. 2

data source metadata

database tables that identify and describe data sources. p. 2

database view

a saved database query. p. 5


electron backscatter diffraction. p. 6

form design

a specification used by the MDE GUI for presentation of data entry forms. p. 5


graphical user interface. p. 16


hierarchical data format—a flexible and general data format and library developed for supercomputing applications at the University of Illinois. p. 2


integrated computational materials engineering. p. 2

material metadata

database tables that identify and describe materials. p. 2


material data environment. p. 2


the software application that provides the user interface to the MDE system. p. 4


information associated with data files, describing the processes that produced them and any materials related to them. p. 2

metadata database

database for storing metadata information. p. 2


National Center for Supercomputing Applications. p. 2


National Research Council. p. 2


National Science Digital Library. p. 2


an external piece of software that interfaces with and extends the capabilities of the MDE. p. 4

primary data

actual numeric data files. p. 2

repository database

the database that describes the structure of the actual numerical data sets. p. 2

repository server

the software that manages the data repository; it is automatically invoked on the computer hosting the data repository whenever data transfers are requested. p. 4


a technical database term that refers to the the organization of a database; it defines the tables, the fields, and the relationships within a database. p. 3

schema design file

the input file with information describing the metadata schema and how it should be presented to the user; this file is read by the MDE GUI when it is started. p. 4


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Copyright information

© The Minerals, Metals & Materials Society and ASM International 2009

Authors and Affiliations

  • Donald E. Boyce
    • 1
  • Paul R. Dawson
    • 1
  • Matthew P. Miller
    • 1
  1. 1.Cornell UniversityIthacaUSA

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