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jwa7/README.md

Hi there, I'm Joe! πŸ‘‹

  • πŸ”­ I'm a computational chemist / materials scientist working towards my PhD...
  • πŸ“ ... in lab COSMO at EPFL, Lausanne, Switzerland...
  • πŸ’‘ ... currently working on machine learning the real-space densities of electronic states in condensed matter...
  • 🌱 ... whilst more broadly interested in building software for integrated ML models for electronic structure theory...
  • πŸ“« ... and contactable at joseph.abbott@epfl.ch or on X @jwasci !

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  1. lab-cosmo/rholearn lab-cosmo/rholearn Public

    learning electronic densities decomposed on a basis and global electronic densities of states at DFT-level accuracy

    Python 1

  2. metatensor/metatensor metatensor/metatensor Public

    Self-describing sparse tensor data format for atomistic machine learning and beyond

    Python 52 18

  3. Luthaf/rascaline Luthaf/rascaline Public

    Computing representations for atomistic machine learning

    Rust 44 13

  4. quantum_HEOM quantum_HEOM Public

    A tool to model the bath relaxation dynamics of open quantum systems by Lindblad and Hierarchical Equations of Motion (HEOM) approaches.

    Python 20 9