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  1. aenet aenet Public

    Atomic interaction potentials based on artificial neural networks

    Fortran 116 41

  2. tools-and-data tools-and-data Public

    A collection of tools and databases for atomistic machine learning

    46 11

  3. MLP-beginners-guide MLP-beginners-guide Public

    Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)

    Jupyter Notebook 28 6

  4. xas-tools xas-tools Public

    Tools related to X-ray absorption spectroscopy (XAS)

    Python 17 4

  5. ml-catalysis ml-catalysis Public

    Machine Learning for Catalysis

    Jupyter Notebook 15 11

  6. aenet-PyTorch aenet-PyTorch Public

    ænet-PyTorch: a GPU-supported implementation for machine learning atomic potentials training

    Fortran 11 3

Repositories

Showing 10 of 22 repositories
  • 2024-AuPd-DFT-data Public

    Data for manuscript "In Situ Analysis of Gas Dependent Redistribution Kinetics in Bimetallic Au-Pd Nanoparticles"

    atomisticnet/2024-AuPd-DFT-data’s past year of commit activity
    0 MIT 0 0 0 Updated Aug 12, 2024
  • xas-tools Public

    Tools related to X-ray absorption spectroscopy (XAS)

    atomisticnet/xas-tools’s past year of commit activity
    Python 17 MPL-2.0 4 0 0 Updated Jul 5, 2024
  • MeLting Public

    Machine-learning models for melting-temperature prediction

    atomisticnet/MeLting’s past year of commit activity
    Jupyter Notebook 2 MIT 0 0 0 Updated May 28, 2024
  • aenet-lammps Public

    Interface aenet with the LAMMPS molecular dynamics software (https://lammps.sandia.gov)

    atomisticnet/aenet-lammps’s past year of commit activity
    Jupyter Notebook 9 MPL-2.0 3 1 3 Updated Mar 19, 2024
  • aenet-PyTorch Public

    ænet-PyTorch: a GPU-supported implementation for machine learning atomic potentials training

    atomisticnet/aenet-PyTorch’s past year of commit activity
    Fortran 11 MIT 3 1 0 Updated Mar 18, 2024
  • aenet-python Public

    Python interface for aenet

    atomisticnet/aenet-python’s past year of commit activity
    Python 2 MPL-2.0 2 2 0 Updated Feb 2, 2024
  • aiqu-kickoff-bayer-berlin-2022 Public

    Kick-off workshop ai.qu. Bayer Berlin

    atomisticnet/aiqu-kickoff-bayer-berlin-2022’s past year of commit activity
    Jupyter Notebook 1 0 0 0 Updated Jan 18, 2024
  • 2023-hydride-conductors Public

    Data for the article "Mixed hydride-electronic conductivity in Rb2CaH4 and Cs2CaH4"

    atomisticnet/2023-hydride-conductors’s past year of commit activity
    0 MIT 0 0 0 Updated Oct 31, 2023
  • ml-catalysis Public

    Machine Learning for Catalysis

    atomisticnet/ml-catalysis’s past year of commit activity
    Jupyter Notebook 15 MPL-2.0 11 0 0 Updated May 25, 2023
  • dribble Public

    Lattice Monte-Carlo Percolation Simulations

    atomisticnet/dribble’s past year of commit activity
    Python 5 MPL-2.0 1 0 0 Updated Feb 16, 2023

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