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    24 repositories

    • aenet-gpr

      Public
      Automated Workflow for Data Generation: Gaussian Process Regression (GPR) Surrogate Models for MLP
      Jupyter Notebook
      •
      Mozilla Public License 2.0
      •0•1•0•0•Updated Sep 2, 2025Sep 2, 2025

    • aenet

      Public
      Atomic interaction potentials based on artificial neural networks
      Fortran
      •
      Mozilla Public License 2.0
      •42•119•2•2•Updated Aug 20, 2025Aug 20, 2025

    • howru

      Public
      HowRU is a framework for the optimization of Hubbard U parameters for DFT+U calculations
      Python
      •
      Mozilla Public License 2.0
      •1•1•0•0•Updated Jul 8, 2025Jul 8, 2025

    • aenet-python

      Public
      Python interface for aenet
      Python
      •
      Mozilla Public License 2.0
      •2•2•2•0•Updated Apr 9, 2025Apr 9, 2025

    • aenet-lammps

      Public
      Interface aenet with the LAMMPS molecular dynamics software (https://lammps.sandia.gov)
      Jupyter Notebook
      •
      Mozilla Public License 2.0
      •3•8•1•3•Updated Feb 26, 2025Feb 26, 2025

    • 2024-LiCoO-electrolytes-Li-DFT-Data

      Public
      DFT Data; Ionic Liquid as Li Salt Enables High-Voltage Ether Electrolyte in Li Metal Battery
      MIT License
      •0•0•0•0•Updated Sep 26, 2024Sep 26, 2024

    • 2024-AuPd-DFT-data

      Public
      Data for manuscript "In Situ Analysis of Gas Dependent Redistribution Kinetics in Bimetallic Au-Pd Nanoparticles"
      MIT License
      •0•0•0•0•Updated Aug 12, 2024Aug 12, 2024

    • xas-tools

      Public
      Tools related to X-ray absorption spectroscopy (XAS)
      Python
      •
      Mozilla Public License 2.0
      •4•19•1•0•Updated Jul 5, 2024Jul 5, 2024

    • MeLting

      Public
      Machine-learning models for melting-temperature prediction
      Jupyter Notebook
      •
      MIT License
      •1•6•0•0•Updated May 28, 2024May 28, 2024

    • aenet-PyTorch

      Public
      ænet-PyTorch: a GPU-supported implementation for machine learning atomic potentials training
      Fortran
      •
      MIT License
      •5•13•1•0•Updated Mar 18, 2024Mar 18, 2024

    • aiqu-kickoff-bayer-berlin-2022

      Public
      Kick-off workshop ai.qu. Bayer Berlin
      Jupyter Notebook
      •0•1•0•0•Updated Jan 18, 2024Jan 18, 2024

    • 2023-hydride-conductors

      Public
      Data for the article "Mixed hydride-electronic conductivity in Rb2CaH4 and Cs2CaH4"
      MIT License
      •0•0•0•0•Updated Oct 31, 2023Oct 31, 2023

    • ml-catalysis

      Public
      Machine Learning for Catalysis
      Jupyter Notebook
      •
      Mozilla Public License 2.0
      •11•20•0•0•Updated May 25, 2023May 25, 2023

    • dribble

      Public
      Lattice Monte-Carlo Percolation Simulations
      Python
      •
      Mozilla Public License 2.0
      •1•6•0•0•Updated Feb 16, 2023Feb 16, 2023

    • psi-k-mlip-workshop-2021

      Public
      Psi-k Machine-learning interatomic potential workshop 2021
      Jupyter Notebook
      •5•9•0•0•Updated Nov 14, 2021Nov 14, 2021

    • gibbsml

      Public
      Prediction of reaction free energies with machine learning
      Jupyter Notebook
      •
      MIT License
      •3•10•0•0•Updated Sep 28, 2021Sep 28, 2021

    • mlse2020-workshop

      Public
      Materials from the ænet workshop at the MLSE 2020 meeting (https://www.eventbrite.com/e/tutorial-workshop-machine-learning-in-materials-science-tickets-128297271593)
      Shell
      •1•6•0•0•Updated Sep 25, 2021Sep 25, 2021

    • aenet-tinker

      Public
      Interface aenet with the Tinker molecular dynamics software
      Jupyter Notebook
      •
      Mozilla Public License 2.0
      •0•2•0•0•Updated Aug 16, 2021Aug 16, 2021

    • aenet-lammps-1

      Public
      This package provides the interface module between aenet [1] and LAMMPS [2], patch of aenet for the LAMMPS library, and Artificial Neural network (ANN) potential parameter file of BCC iron.
      Jupyter Notebook
      •5•0•0•0•Updated Jul 17, 2021Jul 17, 2021

    • tools-and-data

      Public
      A collection of tools and databases for atomistic machine learning
      Creative Commons Zero v1.0 Universal
      •10•48•0•0•Updated Jun 13, 2021Jun 13, 2021

    • MLP-beginners-guide

      Public
      Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)
      Jupyter Notebook
      •
      Mozilla Public License 2.0
      •8•28•0•0•Updated May 1, 2021May 1, 2021

    • aetoms

      Public
      Basic crystal structure visualization in Jupyter notebooks
      Python
      •
      MIT License
      •0•0•0•0•Updated Feb 2, 2021Feb 2, 2021

    • aevo

      Public
      Atomistic Evolution
      Python
      •
      Mozilla Public License 2.0
      •2•8•0•1•Updated May 30, 2020May 30, 2020

    • pytorch

      Public
      Tensors and Dynamic neural networks in Python with strong GPU acceleration
      C++
      •
      Other
      •25k•1•0•0•Updated Mar 16, 2019Mar 16, 2019