Data for: Study of intermetallics for corrosion and creep resistant microstructure in Mg-RE and Mg-Al-RE alloys through a data-centric high-throughput DFT framework

Published: 2 March 2020| Version 1 | DOI: 10.17632/hh875fxb4v.1
Santanu Chaudhuri


This is the demonstration software for CRADLE with a MOngoDB database called Illinois Precipitate Database for Mg-Al-RE alloys. It contains jupiter notebooks for demonstration of data analytics and Visualization. The data in IPD is made accessible through an API, sample of which can be found in the provided Jupyter notebooks. Data analytics have also been provided for through 2D and 3D representations. The plots use plotly[26], which provide for a user interactive data plotting platform. The data for phases which are currently available are crystal structure, space group, the heat of formation, energy above the hull, symmetrically distinct miller indices and surface energies for the calculated phases. The interactive visualization is provided for the 3D crystal structure of the surfaces, Quick hull plots and surface energies. A docker version of the software can be accessed by following steps provided below: i) First, user needs to install Docker Community Edition:, required to register and then download the docker CE version. ii) If using Windows, please install Docker Compose after Docker Community Edition is installed. Linux and Mac users can skip this step: iii) After Docker & Docker Compose installation: For Windows users: Double click "cmd_docker_up.bat" For Linux users: Run script "" For Mac users: Run script "" iv) If the setup script runs well, user should see a Jupyter notebook opened in the default browser for demonstration of the software capabilities mentioned above.



High-Throughput Screening, Magnesium, DFT Method Application