scientific-computational-materials

You can automate querying Materials Project data and plotting phase diagrams by using pymatgen to retrieve phase data via the mp-api and performing convex hull calculations for stability assessments. This workflow generates phase diagram visualizations for inorganic materials.

The best way to generate VASP DFT inputs is by using pymatgen for crystal-structure generation and symmetry analysis, which then produces the required DFT input files. This workflow automates input generation for VASP and QE in high-throughput screening pipelines.

Yes, you can visualize electronic band structure and density of states (DOS) using pymatgen. The workflow handles electronic-structure visualization and post-processing tasks to plot band structures and DOS from DFT outputs.

Yes, the workflow explicitly supports high-throughput materials screening pipelines. It automates end-to-end computational materials workflows, including crystal-structure generation, data retrieval via the Materials Project API, and automated stability assessments.

To retrieve materials properties for phase stability assessment, you query the Materials Project API using the mp-api. This fetches the necessary phase data to calculate convex hulls and evaluate the thermodynamic stability of inorganic materials.