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    • aenet-gpr

      Public
      Gaussian Process Regression Surrogate Models for Accelerating Data Generation
      Jupyter Notebook
      0300Updated Dec 24, 2025Dec 24, 2025
    • aenet

      Public
      Atomic interaction potentials based on artificial neural networks
      Fortran
      4412621Updated Dec 18, 2025Dec 18, 2025
    • Python interface for aenet
      Python
      4211Updated Dec 10, 2025Dec 10, 2025
    • howru

      Public
      HowRU is a framework for the optimization of Hubbard U parameters for DFT+U calculations
      Python
      1100Updated Jul 8, 2025Jul 8, 2025
    • Interface aenet with the LAMMPS molecular dynamics software (https://lammps.sandia.gov)
      Jupyter Notebook
      4913Updated Feb 26, 2025Feb 26, 2025
    • DFT Data; Ionic Liquid as Li Salt Enables High-Voltage Ether Electrolyte in Li Metal Battery
      0000Updated Sep 26, 2024Sep 26, 2024
    • Data for manuscript "In Situ Analysis of Gas Dependent Redistribution Kinetics in Bimetallic Au-Pd Nanoparticles"
      0000Updated Aug 12, 2024Aug 12, 2024
    • xas-tools

      Public
      Tools related to X-ray absorption spectroscopy (XAS)
      Python
      41910Updated Jul 5, 2024Jul 5, 2024
    • MeLting

      Public
      Machine-learning models for melting-temperature prediction
      Jupyter Notebook
      2600Updated May 28, 2024May 28, 2024
    • ænet-PyTorch: a GPU-supported implementation for machine learning atomic potentials training
      Fortran
      51710Updated Mar 18, 2024Mar 18, 2024
    • Kick-off workshop ai.qu. Bayer Berlin
      Jupyter Notebook
      0100Updated Jan 18, 2024Jan 18, 2024
    • Data for the article "Mixed hydride-electronic conductivity in Rb2CaH4 and Cs2CaH4"
      0000Updated Oct 31, 2023Oct 31, 2023
    • Machine Learning for Catalysis
      Jupyter Notebook
      112000Updated May 25, 2023May 25, 2023
    • dribble

      Public
      Lattice Monte-Carlo Percolation Simulations
      Python
      1700Updated Feb 16, 2023Feb 16, 2023
    • Psi-k Machine-learning interatomic potential workshop 2021
      Jupyter Notebook
      5900Updated Nov 14, 2021Nov 14, 2021
    • gibbsml

      Public
      Prediction of reaction free energies with machine learning
      Jupyter Notebook
      31000Updated Sep 28, 2021Sep 28, 2021
    • Materials from the ænet workshop at the MLSE 2020 meeting (https://www.eventbrite.com/e/tutorial-workshop-machine-learning-in-materials-science-tickets-12829727…
      Shell
      1600Updated Sep 25, 2021Sep 25, 2021
    • Interface aenet with the Tinker molecular dynamics software
      Jupyter Notebook
      0200Updated Aug 16, 2021Aug 16, 2021
    • This package provides the interface module between aenet [1] and LAMMPS [2], patch of aenet for the LAMMPS library, and Artificial Neural network (ANN) potentia…
      Jupyter Notebook
      5000Updated Jul 17, 2021Jul 17, 2021
    • A collection of tools and databases for atomistic machine learning
      104800Updated Jun 13, 2021Jun 13, 2021
    • Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
      Jupyter Notebook
      102900Updated May 1, 2021May 1, 2021
    • aetoms

      Public
      Basic crystal structure visualization in Jupyter notebooks
      Python
      0000Updated Feb 2, 2021Feb 2, 2021
    • aevo

      Public
      Atomistic Evolution
      Python
      2801Updated May 30, 2020May 30, 2020
    • pytorch

      Public
      Tensors and Dynamic neural networks in Python with strong GPU acceleration
      C++
      27k100Updated Mar 16, 2019Mar 16, 2019