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@DigiMatChem

Division Digital Materials Chemistry at BAM

README.md

Hi there 👋

This is a collection of repositories of the Division "Digital Materials Chemistry" at BAM (Federal Institute of Materials Research and Testing). Some of us are affiliated with Friedrich Schiller University Jena. Please find our group website here https://digimatchem.github.io/

We work on Digital Materials Chemistry and Materials Informatics Topics. We regularly contribute to the Materials Project software and help maintain some of its codes: pymatgen and atomate2. Please find our development LobsterPy for automated bonding analysis here as well: LobsterPy

We also heavily collaborate with the group of Volker Deringer at the University of Oxford. You can find our joint organization here: autoatml

Best wishes, JaGeo on behalf of the group

Popular repositories Loading

  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 128 38

  2. paper-ml-with-lobster-descriptors paper-ml-with-lobster-descriptors Public

    Codes and data to reproduce the results for the publication "A critical assessment of bonding descriptors for predicting materials properties"

    Jupyter Notebook 4

  3. paper-grueneisen-model-for-argyrodites paper-grueneisen-model-for-argyrodites Public

    Jupyter Notebook 2 1

  4. paper-exchange-heuristics-in-magnetic-materials paper-exchange-heuristics-in-magnetic-materials Public

    Forked from kaueltzen/paper-exchange-heuristics-in-magnetic-materials

    Code and data for the publication "Can simple exchange heuristics guide us in predicting magnetic properties of solids?"

    Jupyter Notebook

  5. .github .github Public

    Description of DigiMatChem

  6. DigiMatChem.github.io DigiMatChem.github.io Public

    Digital Materials Chemistry Division website at BAM

    HTML 2

Repositories

Showing 6 of 6 repositories
  • DigiMatChem.github.io Public

    Digital Materials Chemistry Division website at BAM

    DigiMatChem/DigiMatChem.github.io's past year of commit activity
    HTML 0 MIT 2 0 0 Updated Sep 30, 2026
  • LobsterPy Public

    Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemistry

    DigiMatChem/LobsterPy's past year of commit activity
    Python 128 BSD-3-Clause 38 9 (1 issue needs help) 2 Updated Sep 24, 2026
  • paper-exchange-heuristics-in-magnetic-materials Public Forked from kaueltzen/paper-exchange-heuristics-in-magnetic-materials

    Code and data for the publication "Can simple exchange heuristics guide us in predicting magnetic properties of solids?"

    DigiMatChem/paper-exchange-heuristics-in-magnetic-materials's past year of commit activity
    Jupyter Notebook 0 BSD-3-Clause 1 0 0 Updated Aug 12, 2026
  • paper-ml-with-lobster-descriptors Public

    Codes and data to reproduce the results for the publication "A critical assessment of bonding descriptors for predicting materials properties"

    DigiMatChem/paper-ml-with-lobster-descriptors's past year of commit activity
    Jupyter Notebook 4 BSD-3-Clause 0 0 0 Updated Jul 7, 2026
  • paper-grueneisen-model-for-argyrodites Public
    DigiMatChem/paper-grueneisen-model-for-argyrodites's past year of commit activity
    Jupyter Notebook 2 BSD-3-Clause 1 0 0 Updated Mar 16, 2026
  • .github Public

    Description of DigiMatChem

    DigiMatChem/.github's past year of commit activity
    0 0 0 0 Updated Aug 17, 2025

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