All code is available on GitHub, and during the Phase II development we will be creating turnkey Docker containers, as well as putting up usable demonstration capabilities. The project features a central data server, RESTful interfaces, web and Jupyter interfaces. This was recently selected for funding, and is being developed under DoE Office of Science Contract DE-SC0017193.

The clip below demonstrates the current state of the project: More recently we have build on the Girder and Jupyter projects to offer a chemically aware data server with a single page web application coupled with a Jupyter interface. The demo is currently live, and shows some of the data generated by the Harvard Clean Energy Project.

More recently is has shifted focus, a MongoChemWeb prototype that exposes some of the same data to the web, using VTKWeb and Tangelo to display/share the same data that the desktop application interacts with was developed. I can select Bond Atoms but, with the default parameters, unphysical bonds are added (e.g. Work is ongoing to more tightly integrate computational job storage and search. In v1.94 (Avogadro2) using the Build Supercell adds atoms without bonds (the only bonds showing are for the original unit cell). However, many of these features can not be used to their full potential without first running one of the plugins listed in the section above. It can apply informatics techniques to the data it contains to search for structures with particular properties. Avogadro (as you will see below) can be used to display molecular orbitals, QTAIM, spectra, as well as create surfaces. It ccould connect to a local or remote database, ingest new data from different sources and enable search and analysis of that data. It was a cross-platform, open source application that built on the capabilities of the Visualization Toolkit ( VTK), Qt and MongoDB to enable simple desktop cheminformatics.

MongoChem began life as a desktop application to make it easier for individuals, groups and organizations to collect and search their small molecule data sets.

Avogadro2 psi4