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@aimat-lab

Artificial Intelligence for Materials Science group

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  1. gcnn_keras gcnn_keras Public

    Graph convolutions in Keras with TensorFlow, PyTorch or Jax.

    Jupyter Notebook 114 31

  2. MOF_Synthesis_Prediction MOF_Synthesis_Prediction Public

    Jupyter Notebook 34 4

  3. 3DSC 3DSC Public

    Repo for the paper publishing the superconductor database with 3D crystal structures.

    Jupyter Notebook 18 5

  4. ChemMatData ChemMatData Public

    An overview over chemical datasets and where to find them

    17 2

  5. NNsForMD NNsForMD Public

    Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.

    Python 10 6

  6. graph_attention_student graph_attention_student Public

    Minimal implementation of graph attention student model architecture

    Python 9 1

Repositories

Showing 10 of 34 repositories
  • PAL Public

    Active learning workflow with data and task parallelism through MPI

    Python 5 MIT 0 0 0 Updated Mar 23, 2025
  • smilesDrawer Public Forked from reymond-group/smilesDrawer

    A small, highly performant JavaScript component for parsing and drawing SMILES strings. Released under the MIT license.

    JavaScript 0 MIT 75 0 0 Updated Mar 22, 2025
  • graph_attention_student Public

    Minimal implementation of graph attention student model architecture

    Python 9 1 1 0 Updated Mar 20, 2025
  • AutoSlurm Public

    Tool that writes slurm job scripts based on templates and starts them for you. Includes support for multi-task multi-GPU jobs, infinite chain jobs, and hyperparameter sweeps.

    Python 1 MIT 0 0 0 Updated Mar 14, 2025
  • fft-cnn Public
    Python 0 0 0 0 Updated Mar 13, 2025
  • opXRD-paper Public

    Draft of a paper presenting and discussing a dataset that is currently being assembled by the AiMat group at KIT. It will be released for public and free use as soon as possible.

    TeX 1 MIT 0 0 0 Updated Mar 7, 2025
  • opXRD Public

    Python/Pytorch wrapper for opxrd dataset

    Jupyter Notebook 2 MIT 0 0 0 Updated Mar 3, 2025
  • xrdpattern Public

    Python library for XrdPatterns including file import, file export and postprocessing functionalities

    C++ 2 LGPL-2.1 0 0 0 Updated Mar 3, 2025
  • Invariant_CNN Public

    Shift and Flip Invariant Convolutional Neural Networks for Thermo-Fluid Flow Properties Prediction of Laminar Channel Flows

    Python 0 0 0 0 Updated Feb 25, 2025
  • filebundler Public

    Submission helper for opXRD project that bundles xrd files in to single .zip file. Can be easily configured for other file formats.

    Python 0 0 0 0 Updated Feb 24, 2025
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