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Hi there 👋

👩‍🔬 I am a postdoctoral researcher at Unversité catholique de Louvain and I develop code to do materials science.

⚛️ 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.

👩‍💻 I have contributed to pymatgen, custodian, and atomate. 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 Twitter.


  1. Python Materials Genomics (pymatgen) is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It i…

    HTML 733 581

  2. atomate is a powerful software for computational materials science and contains pre-built workflows.

    Python 153 126

  3. Vizualisation of Atomic Contributions to Phonon Modes

    Python 6 5

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

    Python 12 3

  5. Converts anisotropic displacement parameters to different parametrizations and can also handle Phonopy output.

    MATLAB 2

147 contributions in the last year

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Contribution activity

April - May 2021

JaGeo has no activity yet for this period.

March 2021

2 contributions in private repositories Mar 1

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