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👋
Happy to talk about my projects!
👋
Happy to talk about my projects!
187 followers · 429 following

Achievements

Achievement: Pair Extraordinairex3Achievement: Pull Sharkx3Achievement: QuickdrawAchievement: YOLOAchievement: StarstruckAchievement: Arctic Code Vault Contributor

Achievements

Achievement: Pair Extraordinairex3Achievement: Pull Sharkx3Achievement: QuickdrawAchievement: YOLOAchievement: StarstruckAchievement: Arctic Code Vault Contributor

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Organizations

@materialsproject

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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 assessed the predictive power of the Pauling rules. We have also developed a code to automatically perform bonding analysis: LobsterPy 🦞🐍, and we are co-developing a tool to fit machine-learned interatomic potentials automatically: autoplex.

👩‍💻 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

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  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 79 28

  2. materialsproject/atomate2 materialsproject/atomate2 Public

    atomate2 is a library of computational materials science workflows

    Python 167 96

  3. autoatml/autoplex autoatml/autoplex Public

    Code for automated fitting of machine learned interatomic potentials.

    Python 46 7

  4. 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 1.5k 867

  5. phonopy/phonopy phonopy/phonopy Public

    Phonon code

    Python 356 218

  6. materialsproject/foundation materialsproject/foundation Public

    Ruby 17 5