New VNL plugin for Materials Project

Sep 08 2016

For the last month, PhD-student Francesco Naccarato of University of Luxembourg has been visiting QuantumWise. He has spent one month of his PhD with us in the frame of the EJD-FunMat network.

During his stay, Francesco worked with one of the developer teams of the company. The main purpose has been to implement new functionality in the Virtual NanoLab (VNL) software package.

In particular, Francesco worked on a plugin that is able to interact with the Materials Project (MP) repository that makes it possible to download and visualize data from MP in VNL.

The user will be able to query the MP database, browse through the result of the query, and then download structure data for various materials that they need for their research. They can also visualize additional information downloaded from MP in the VNL LabFloor, like band structures and density of states in VNL (depending, of course, on the availability in the MP Database). All kinds of data can be used either to analyse the existing structure, or it can be used as a starting point for new investigations. The user will be also able to download the VASP input for the selected material. These input files should be able to reproduce the data stored in the Materials Project, but one can modify the parameters to submit new calculations.

"From a personal point of view, I think this has been a great experience. I learned a lot of work methodologies and tools that could be very useful during my PhD project," says Francesco.

You can read more about the Materials Project here.

At the moment this plugin is being finalized by the development team and will eventually be available to all users in the 2017 release of VNL.