Skip to content
@aimat-lab

Artificial Intelligence for Materials Science group

Popular repositories

  1. gcnn_keras Public

    Graph convolution with tf.keras

    Jupyter Notebook 77 23

  2. MOF_Synthesis_Prediction Public

    Jupyter Notebook 17 2

  3. ChemMatData Public

    An overview over chemical datasets and where to find them

    14 1

  4. NNsForMD Public

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

    Python 9 3

  5. 3DSC Public

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

    Jupyter Notebook 5 2

  6. ML4HEOs Public

    Machine Learning methods for high entropy oxides

    Python 2

Repositories

  • MAChINE Public

    Client-Server Web App to introduce usage of ML in materials science to beginners

    JavaScript 1 MIT 1 17 0 Updated Jul 24, 2023
  • 3DSC Public

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

    Jupyter Notebook 5 2 0 0 Updated Jul 21, 2023
  • gcnn_keras Public

    Graph convolution with tf.keras

    Jupyter Notebook 77 MIT 23 5 0 Updated Jul 20, 2023
  • jarvis_leaderboard Public

    This project provides benchmark-performances for materials science applications including Artificial Intelligence (AI), Electronic Structure (ES), Force-field (FF), Quantum Computation (QC) and Experiments (EXP) methods.

    Jupyter Notebook 0 23 0 0 Updated Jul 19, 2023
  • microdroplet_segmentation Public

    Segmentation for microdroplet arrays used in screening experiments.

    Python 1 MIT 0 0 0 Updated Jul 19, 2023
  • graph_attention_student Public

    Minimal implementation of graph attention student model architecture

    Python 1 1 0 0 Updated Jul 14, 2023
  • ML4pXRDs Public

    Contains code to train neural networks based on simulated powder XRDs from synthetic crystals.

    Python 0 MIT 1 0 0 Updated Jul 14, 2023
  • ChemMatData Public

    An overview over chemical datasets and where to find them

    14 1 1 1 Updated Jun 30, 2023
  • visual_graph_datasets Public

    Datasets for the training of graph neural networks (GNNs) and subsequent visualization of attributional explanations of XAI methods

    Python 0 1 0 0 Updated Jun 12, 2023
  • ChemEngML Public
    Python 1 MIT 0 0 0 Updated Dec 15, 2022
View all repositories

Top languages

Loading…

Most used topics

Loading…