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tutorial material #432

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alinelena opened this issue Feb 19, 2025 · 0 comments
Open
14 tasks

tutorial material #432

alinelena opened this issue Feb 19, 2025 · 0 comments
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documentation Improvements or additions to documentation

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@alinelena
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alinelena commented Feb 19, 2025 •
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here is the plan for the trial tutorial. we shall split it in sub issues.

  • General intro on MLIPs, foundation models and their applications

  • Introduction to Janus-core

    • Hands-on (cli) - Installation and running a single point calculation
    • Geometry optimisation
    • Molecular Dynamics
    • Phonons
    • NEB/Dimer

  • Hands-on using it from python (same as 2a-2e)

  • Fine tuning

    • descriptors
    • sampling data
    • fine tuning strategies.

  • Reproducible workflows, using aiida/aiida-mlip

  • Using data repositories to to store/retrieve data*.
@ElliottKasoar ElliottKasoar added the documentation Improvements or additions to documentation label Feb 20, 2025
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@alinelena @ElliottKasoar