Open, Cross Platform Chemistry Application

The proposed work aims to create an extensible, open, cross-platform desktop chemistry workbench. The focus of this Phase II proposal will be on developing a suite of loosely coupled applications to access standalone programs and databases used by ERDC researchers in connection with environmentally important aspects of military compounds. Existing open-source frameworks will be leveraged to provide both the standard chemical structure representations, and novel visualizations will be provided using cutting-edge visualization techniques. The application will use standalone computational tools for physical property prediction and databases with experimental and predicted properties. Integration with HPC resources will be developed, along with structure manipulation, input generation and novel visualization techniques. Phase II will create an integrated cross-platform application, utilizing best of breed external programs and databases in a cohesive application acting as the center of the computational chemist's workflow. The application will be extended to implement a client-server architecture in order to enable generation and analysis of large datasets. An open, extensible, world-class platform for the manipulation, visualization and analysis of chemical data will be developed.