Repositories list

• mlipx

  Public
  Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPs). It offers a growing set of evaluation methods alongside powerful visualization and comparison tools.

  Python

  •

  MIT License

  •4•0•0•0•Updated Nov 28, 2024Nov 28, 2024

• 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 Nov 25, 2024Nov 25, 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 Nov 4, 2024Nov 4, 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

• 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

  •3•0•0•0•Updated Sep 17, 2024Sep 17, 2024

• ZnDraw

  Public
  Display and Edit Molecules

  Python

  •

  Eclipse Public License 2.0

  •4•0•0•0•Updated Sep 17, 2024Sep 17, 2024

• IPSuite

  Public
  Machine Learned Interatomic Potential Tools

  Python

  •

  Eclipse Public License 2.0

  •11•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

  •11•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

  •8•0•0•0•Updated Aug 3, 2023Aug 3, 2023

• .github

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