Skip to content
Change the repository type filter

All

    Repositories list

    • Asparagus

      Public
      Program Package for Sampling, Training and Applying ML-based Potential models
      Python
      Other
      61201Updated Apr 20, 2026Apr 20, 2026
    • TensorFlow 2 PhysNet implementation
      Python
      MIT License
      0200Updated Mar 13, 2026Mar 13, 2026
    • MDCM

      Public
      ML code to fit Minimal Distributed Charge Models (MDCMs)
      Fortran
      GNU General Public License v3.0
      2300Updated Feb 12, 2026Feb 12, 2026
    • practice

      Public
      Python
      0000Updated Jan 27, 2026Jan 27, 2026
    • Python
      0000Updated Jan 20, 2026Jan 20, 2026
    • Python
      0000Updated Jan 20, 2026Jan 20, 2026
    • cluster

      Public
      GNU General Public License v3.0
      0000Updated Sep 15, 2025Sep 15, 2025
    • NN-STD-O3

      Public
      NN-STD model for O3
      Fortran
      GNU General Public License v3.0
      0000Updated Sep 11, 2025Sep 11, 2025
    • Jupyter Notebook
      1000Updated Sep 9, 2025Sep 9, 2025
    • Python
      0000Updated Aug 26, 2025Aug 26, 2025
    • oxalate

      Public
      Python
      MIT License
      1000Updated Aug 18, 2025Aug 18, 2025
    • PLATO-NNO

      Public
      GNU General Public License v3.0
      0000Updated Jul 22, 2025Jul 22, 2025
    • DES3

      Public
      Structure and Dynamics of Deep Eutectic Systems from Cluster-Optimized Energy Functions
      Rich Text Format
      0000Updated Jul 2, 2025Jul 2, 2025
    • N3-PESs

      Public
      Fortran
      0000Updated Jun 2, 2025Jun 2, 2025
    • dmae

      Public
      0000Updated May 28, 2025May 28, 2025
    • MDCM study of series of halobenzenes
      GNU General Public License v3.0
      1000Updated Apr 10, 2025Apr 10, 2025
    • KerNN

      Public
      Pytorch implementation of the KerNN (Kernel + NN) codes
      Python
      MIT License
      1000Updated Apr 4, 2025Apr 4, 2025
    • Compaining data for the paper "Augmenting chemical databases for atomistic machine learning by sampling conformational space"
      1000Updated Apr 3, 2025Apr 3, 2025
    • tropo_pfd

      Public
      Tropolone and PFD Potential Energy Surfaces
      Python
      MIT License
      2000Updated Dec 12, 2024Dec 12, 2024
    • insulin

      Public
      0000Updated Nov 10, 2024Nov 10, 2024
    • Single- and double-precision Codes for PhysNet
      Python
      2200Updated Nov 4, 2024Nov 4, 2024
    • Diffusion and Spectroscopy of H2 in Myoglobin
      Rich Text Format
      MIT License
      0000Updated Sep 13, 2024Sep 13, 2024
    • GPU implementation of the diffusion monte carlo algorithm for use with PhysNet interatomic potentials
      Python
      1400Updated Sep 4, 2024Sep 4, 2024
    • outlier

      Public
      Implementation of different versions of PhysNet DER for outlier detection in PES.
      Python
      1000Updated Aug 20, 2024Aug 20, 2024
    • DES2

      Public
      Rich Text Format
      0000Updated Aug 16, 2024Aug 16, 2024
    • kMDCM

      Public
      Python
      1100Updated Jun 7, 2024Jun 7, 2024
    • FF-Fit

      Public
      MM fitting code for the paper "Systematic improvement of empirical energy functions in the era of machine learning" https://onlinelibrary.wiley.com/doi/full/10.…
      Python
      2200Updated May 6, 2024May 6, 2024
    • Python
      0000Updated Mar 27, 2024Mar 27, 2024
    • noise

      Public
      0000Updated Feb 21, 2024Feb 21, 2024
    • Python
      1001Updated Feb 20, 2024Feb 20, 2024
    ProTip! When viewing an organization's repositories, you can use the props. filter to filter by custom property.