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Achievement: QuickdrawAchievement: Pair Extraordinairex2Achievement: StarstruckAchievement: YOLOAchievement: Pull Sharkx2Achievement: Arctic Code Vault Contributor

Achievements

Achievement: QuickdrawAchievement: Pair Extraordinairex2Achievement: StarstruckAchievement: YOLOAchievement: Pull Sharkx2Achievement: Arctic Code Vault Contributor

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@lab-cosmo @metatensor

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jwa7/README.md

Hi there, I'm Joe! 👋

  • 🔭 I'm a computational chemist / materials scientist working towards my PhD...
  • 📍 ... in lab COSMO at EPFL, Lausanne, Switzerland...
  • 💡 ... 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...
  • 📫 ... and contactable at [email protected] or on X @jwasci !

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  1. lab-cosmo/rholearn Public

    Learning and predicting electronic densities decomposed on a basis and global electronic densities of states at DFT accuracy

    Python 3 1

  2. metatensor/metatensor Public

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

    Python 60 20

  3. metatensor/featomic Public

    Computing representations for atomistic machine learning

    Rust 67 15

  4. 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 21 10

211 contributions in the last year

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Contribution activity

March 2025

Created 9 commits in 2 repositories

Created a pull request in schwallergroup/practical-programming-in-chemistry-exercises that received 9 comments

Upload exercise 8

+965 −0 lines changed • 9 comments
Opened 3 other pull requests in 2 repositories
Reviewed 2 pull requests in 1 repository
schwallergroup/practical-programming-in-chemistry-exercises 2 pull requests

Created an issue in schwallergroup/practical-programming-in-chemistry-exercises that received 1 comment

jupyterlab not required?

In Exercise 3, the instructions contain the installation of jupyterlab. As far as I am aware, this is no longer required and can be removed from th…

1 comment
2 contributions in private repositories Mar 7
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