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Hi there 👋

I'm a PhD student in Berend Smit's group at EPFL looking into how data can be used to expedite materials design and discovery. For this, I'm also looking into ways in how we can improve data capture and dissemination in experimental chemistry.


  1. pyepal Public

    Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.

    Python 25 2

  2. mofdscribe Public

    An ecosystem for digital reticular chemistry

    Python 21 3

  3. mofchecker Public

    Basic sanity checks for MOFs.

    Python 12 3

  4. An easy API for using oximachine.

    Python 3 3

  5. This repository contains organizational notes and details for the CECAM MADICES workshop, 7th-9th February 2022.


  6. ml_molsim Public

    Machine learning exercises for the MolSim course (

    Jupyter Notebook 5 4

2,970 contributions in the last year

Dec Jan Feb Mar Apr May Jun Jul Aug Sep Oct Nov Mon Wed Fri

Contribution activity

November 2022

Created 2 repositories

Created a pull request in kjappelbaum/mofdscribe that received 2 comments

chore: optimize CI

+31 −20 2 comments
Opened 13 other pull requests in 8 repositories
kjappelbaum/mofdscribe 4 merged
kjappelbaum/moffragmentor 1 open 2 merged
kjappelbaum/mofchecker 1 merged
conda-forge/conda-forge-pinning-feedstock 1 merged
lsmo-epfl/zeopp-lsmo 1 closed
mharanczyk/zeoplusplus 1 closed
cheminfo-py/cheminfopy 1 merged
conda-forge/zeopp-lsmo-feedstock 1 closed
Reviewed 5 pull requests in 4 repositories
lsmo-epfl/aiida-lsmo 2 pull requests
aiidalab/aiidalab-eln 1 pull request
lsmo-epfl/aiida-ddec 1 pull request
kjappelbaum/mofdscribe 1 pull request

Created an issue in kjappelbaum/mofchecker that received 6 comments

Tracking manual validation

Ran the current master on the RSM MOFs.

Opened 35 other issues in 6 repositories
kjappelbaum/moffragmentor 10 open 6 closed
kjappelbaum/mofdscribe 5 open 5 closed
kjappelbaum/mofchecker 3 open 1 closed
cheminfo-py/cheminfopy 2 open 1 closed
kjappelbaum/pyepal 1 open
kjappelbaum/structuregraph-helpers 1 open
145 contributions in private repositories Nov 1 – Nov 25

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