Skip to content

@SPP2363 SPP 2363 - Molecular Machine Learning

Change the repository type filter

All

    Repositories list

    21 repositories

    • MFDeltaML

      Public
      Scripts for MFDeltaML and data efficiency benchmarks of DeltaML, MFML, o-MFML, MFDeltaML, o-MFDeltaML on the CheMFi dataset.
      Jupyter Notebook
      •
      MIT License
      •2•0•0•0•Updated Oct 16, 2024Oct 16, 2024

    • MFML_DataHierarchy

      Public
      Scripts for multifidelity models used to assess data hierarchy scaling for the prediction of excitation energies of molecules. This also includes scripts to generate the newly introduced Gamma curve.
      Jupyter Notebook
      •
      MIT License
      •2•0•0•0•Updated Oct 16, 2024Oct 16, 2024

    • 2024_ZnTrack_Workshop

      Public
      Python
      •
      Apache License 2.0
      •1•0•0•0•Updated Oct 15, 2024Oct 15, 2024

    • QeMFi

      Public
      Scripts related to "CheMFi: A Multifidelity Dataset of Quantum Chemical Properties of Diverse Molecules". includes MFML learning curves, ORCA scripts etc.
      Jupyter Notebook
      •
      MIT License
      •2•0•0•0•Updated Oct 13, 2024Oct 13, 2024

    • NonNestedMFML

      Public
      Non nested training data approach to multifidelity machine learning. Includes scripts run to test this on the CheMFi dataset.
      Jupyter Notebook
      •
      MIT License
      •2•0•0•0•Updated Sep 26, 2024Sep 26, 2024

    • rdkit2ase

      Public
      Python
      •
      Apache License 2.0
      •1•0•0•0•Updated Sep 19, 2024Sep 19, 2024

    • apax

      Public
      A flexible and performant framework for training machine learning potentials.
      Python
      •
      MIT License
      •2•0•0•0•Updated Sep 17, 2024Sep 17, 2024

    • ZnDraw

      Public
      Display and Edit Molecules
      Python
      •
      Eclipse Public License 2.0
      •3•0•0•0•Updated Sep 17, 2024Sep 17, 2024

    • IPSuite

      Public
      Machine Learned Interatomic Potential Tools
      Python
      •
      Eclipse Public License 2.0
      •10•0•0•0•Updated Sep 16, 2024Sep 16, 2024

    • evompf

      Public
      Python
      •0•0•0•0•Updated Aug 15, 2024Aug 15, 2024

    • Standardizing-Substrate-Selection

      Public
      Python
      •0•0•0•0•Updated Aug 15, 2024Aug 15, 2024

    • EnrichMatrix

      Public
      Python
      •
      GNU General Public License v3.0
      •1•0•0•0•Updated Aug 15, 2024Aug 15, 2024

    • dxtb

      Public
      Efficient And Fully Differentiable Extended Tight-Binding
      Python
      •
      Apache License 2.0
      •10•0•0•0•Updated Aug 14, 2024Aug 14, 2024

    • pyGecko

      Public
      pyGecko is an open-access python libary for the parsing, processing and analysis of GC/MS and GC/FID raw data.
      Jupyter Notebook
      •
      MIT License
      •2•0•0•0•Updated Aug 6, 2024Aug 6, 2024

    • Guides-and-Info

      Public
      A brief Introduction to good code quality and how to achieve it
      0•0•0•0•Updated Jul 25, 2024Jul 25, 2024

    • EnTdecker

      Public
      EnTdecker platform
      Python
      •2•0•0•0•Updated Jun 6, 2024Jun 6, 2024

    • ZnTrack

      Public
      Create, visualize, run & benchmark DVC pipelines in Python & Jupyter notebooks.
      Python
      •
      Apache License 2.0
      •5•0•0•0•Updated Mar 20, 2024Mar 20, 2024

    • o-MFML_for_QC

      Public
      Code and data to accompany mnauscript titled "Optimized Multi-Fidelity Machien Learning for Quantum Chemistry"
      Jupyter Notebook
      •
      MIT License
      •2•0•0•0•Updated Mar 4, 2024Mar 4, 2024

    • MFML_for_ExcitationEnergies

      Public
      Code repository for the paper "Multi-Fidelity Machine Learning for Molecular Excitation Energies" - Authors: Vinod, Vivin; Maity, Sayan; Zaspel, Peter; Kleinekathöfer, Ulrich
      Jupyter Notebook
      •
      MIT License
      •3•0•0•0•Updated Nov 14, 2023Nov 14, 2023

    • MDSuite

      Public
      A post-processing engine for particle simulations
      Python
      •
      Eclipse Public License 2.0
      •7•0•0•0•Updated Aug 3, 2023Aug 3, 2023

    • .github

      Public
      0•0•0•0•Updated Jun 23, 2022Jun 23, 2022