PhD Applicant Task

Here is a short Python + Materials Science task for candidates interested in joining the D2R2 group. With basic knowledge in Python and Materials Science this should be achievable in about 1 hour.

Getting Started

1. Download this repository.
2. Use the template.py file to write your Python code in.

Task A (Python and Databases)

1. Download the following database:
2. Move the file WF-CE_database_58332.json into the repository folder.
3. Write Python code to plot the distribution of column cleavage_energy. Save the created plot as a png or pdf file.
4. Plot the distribution of column WF for different number of unique elements present (i.e., 1, 2, or 3) at the surface (determine which column you get that information from). Save the created plot as a png or pdf file.
5. Are the columns WF and Fermi correlated? Write code to assess their correlation.

Task B (Materials Informatics)

1. Install pymatgen.
2. Write a function that takes any pymatgen Structure object and returns the unit cell volume, number of unique chemical elements, and the angle between lattice vectors a and b.
3. Get the crystal structure mp-2490 from the Materials Project.
4. Load that structure with pymatgen.
5. Test the function from step 2 with the loaded structure.
6. Write one more function that takes any pymatgen Structure object and does something useful to the input. You can be creative here.

Task C (Answer Questions)

There are a 4 short questions in file questions.txt. Please, add your answers to the same file.

Submission

Please, create one file submission.zip containing all the files (template.py containing your code, questions.txt containing your answers, and the two plot you created as png/pdf) and send it to me via email. Thank you!