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CMCS -Collaboratory for the Multi-scale Chemical SciencesMission:
To develop a pilot Collaboratory for the Multi-scale Chemical Sciences
(CMCS) that will bring together leaders in scientific research and
technological development across multiple DOE laboratories, other
government laboratories and academic institutions to develop an
informatics-based approach to synthesizing multi-scale information to
create knowledge in the chemical sciences. The CMCS will use advanced
collaboration and metadata-based data management technologies to
develop an MCS (Multi-scale Chemical Sciences) portal providing
community communications mechanisms and data search and annotation
capabilities. The portal will also provide capabilities for defining
and browsing cross-scale dependencies between data produced at one
scale that is used as input for computations at the next. Notification
mechanisms will make both researchers and their applications aware of
updated values of relevant information such as reaction rates. The
CMCS and its MCS portal will provide mechanisms to enhance the
coordination of research efforts across related sub-disciplines in the
chemical sciences, focusing research at one scale on obtaining or
refining values critical in the next, reducing work performed using
limited or outdated values, and enhancing the ability of the community
to meet the national research challenges of DOE. ANL's role:Our principal focus will be on the development of active thermochemical tables (Active Tables) that provide a computational representation of the relationships between molecular-scale data and derived thermochemical properties of molecules. We will implement intelligent decision-making features in the tables via automated linear analysis and will devise interactive interfaces to the active tables that enable tests of "what-if" scenarios. We will also demonstrate the flow of metadata from NWChem program to the active tables. Our secondary responsibilities will include assisting the development of a Multiscale Chemical Science Portal and the deployment of services that allow access to existing reference databases such as those at NIST. The main CMCS Project page can be found at http://cmcs.ca.sandia.gov. The rest of this page will focus on a subset of our contributions. Active Tables Framework:Figure 1 shows the overall framework of the Active Tables Application. In order to provide global access to the Active Table application, we have provided a Web service interface to Active Tables. As shown in the Figure, the client desktop would host the service launcher. The service launcher provides the end users with the options to access the Web services via a graphical user interface (GUI). The three Web services are referred to as Active Table Service, Polyfit Service, and Reaction Graph Service.
Figure 1. The Active Tables Framework demonstrating the interaction between the web services and the client software. Web Services:Three web services are functional at this point:
Screenshoots:To go through the application without having to install the client, follow the link to the Screenshoots. Web based (portal) ClientThis portal will provide a web based interface to the Active Tables web services. Thus any user with any standard web browser will be able to access those services using a point-and-click interface. The browser is not required to have any special abilities like support for Java applets or Javascript. Though authentication is currently not implemented, in future the user will first need to authenticate to the web portal with a username and password, and then use her grid credentials for using the services. The portal has been created using a portal development technology called Jetspeed. The advantage of this method is that you don't need to install any software on your computer. Thus, a user can access the portal from any general access computer, for example, in an Internet Cafe or in an institution library. It is also beneficial when a user has a low-bandwidth link to the Internet so that installing a software could take more time than is acceptable. The disadvantage is that a web based, pure HTML interface cannot have a look-and-feel as rich as a Java application interface. The following Active Tables Web services can be currently accessed through a web based interface. Right now there is no need to login to try the services. NOTE: The portal is not always running. Please send an e-mail to nijsure@mcs.anl.gov or gregor@mcs.anl.gov to bring the portal up.
Figure 5. Screenshot of the Active Tables Query portlet. Reaction Graph Web service
Figure 6. Screenshot of the Active Tables Reaction Graph portlet. Polynomial fit Web service
Figure 7. Screenshot of the Active Tables Polynomial Fit portlet. Contacts:
For more information please contact: Gregor von Laszewski Team:
Acknowledgements:This work is supported by the Mathematical, Information, and Computational Science Division subprogram of the Office of Advance Scientific Computing Research, U.S. Department of Energy under Contract W-31-109-Eng-38. DARPA, DOE, NSF support for the Globus Toolkit research and development, and the Division of Chemical Sciences, Geosciences, Biosciences, and Office of Basic Energy Sciences. We thank all the members of the SciDAC CoG Kit, SciDAC CMCS project, and the Globus Toolkit project for the valuable discussions leading up to this work. References:
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