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Happy to talk about my projects!
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Happy to talk about my projects!

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JaGeo/README.md

Hi there 👋

👩‍🔬 I am a permanent researcher and junior group leader at the Federal Institute for Materials Research and Testing (Bundesanstalt für Materialforschung und -prüfung) in Berlin, Germany, and I develop code to do materials science. Since September 2023, I am also a Professor for Materials Informatics at FSU Jena (https://www.uni-jena.de/).

⚛️ I am searching for new materials with desired properties for thermoelectric materials, solar cells and batteries. I aim at understanding materials properties with the help of bonding analysis (🦞) and coordination environments. For example, I have recently assessed the predictive power of the Pauling rules. We have also developed a code to automatically perform bonding analysis: LobsterPy 🦞🐍.

👩‍💻 I have contributed to pymatgen, custodian, atomate, and atomate2. I am currently part of the Materials Project Software Foundation. I have also developed some smaller packages to analyse phonons.

📃 You can find a list of my publications here.

💻 My website contains more info. And, you can find me on Mastodon, Twitter and LinkedIn

🔥 My Stats:

My Awesome Stats

Pinned

  1. LobsterPy LobsterPy Public

    Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

    Python 66 27

  2. materialsproject/pymatgen materialsproject/pymatgen Public

    Python Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …

    Python 1.4k 838

  3. materialsproject/atomate2 materialsproject/atomate2 Public

    atomate2 is a library of computational materials science workflows

    Python 134 71

  4. IR IR Public

    Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP

    Python 25 5

  5. phonopy/phonopy phonopy/phonopy Public

    Phonon code

    Python 336 211

  6. materialsproject/foundation materialsproject/foundation Public

    Ruby 15 5