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    83 repositories

    • Asparagus

      Public
      Program Package for Sampling, Training and Applying ML-based Potential models
      Python
      •
      Other
      •6•13•0•0•Updated Oct 5, 2026Oct 5, 2026

    • anti-criegee

      Public
      Python
      •0•0•0•0•Updated Sep 7, 2026Sep 7, 2026

    • OCS

      Public
      RKHS-PESs of OCS+
      Fortran
      •0•0•0•0•Updated Jul 9, 2026Jul 9, 2026

    • cf3choo

      Public
      Reaction Pathway Detection of CF3CHOO
      Python
      •0•0•0•0•Updated Jul 6, 2026Jul 6, 2026

    • oxalate-2

      Public
      The codes and data for the paper "Fidelity of Machine Learned Potentials: Quantitative Assessment for Protonated Oxalate"
      MIT License
      •0•0•0•0•Updated Jul 5, 2026Jul 5, 2026

    • aaa.ama

      Public
      Python
      •
      MIT License
      •0•0•0•0•Updated May 28, 2026May 28, 2026

    • PhysNet-TF2

      Public
      TensorFlow 2 PhysNet implementation
      Python
      •
      MIT License
      •0•2•0•0•Updated May 26, 2026May 26, 2026

    • MDCM

      Public
      ML code to fit Minimal Distributed Charge Models (MDCMs)
      Fortran
      •
      GNU General Public License v3.0
      •2•3•0•0•Updated Feb 12, 2026Feb 12, 2026

    • practice

      Public
      Python
      •0•0•0•0•Updated Jan 27, 2026Jan 27, 2026

    • h2coo.final

      Public
      Python
      •0•0•0•0•Updated Jan 20, 2026Jan 20, 2026

    • environment

      Public
      Python
      •0•0•0•0•Updated Jan 20, 2026Jan 20, 2026

    • cluster

      Public
      GNU General Public License v3.0
      •0•0•0•0•Updated Sep 15, 2025Sep 15, 2025

    • NN-STD-O3

      Public
      NN-STD model for O3
      Fortran
      •
      GNU General Public License v3.0
      •0•0•0•0•Updated Sep 11, 2025Sep 11, 2025

    • water.kernn.mdcm

      Public
      Jupyter Notebook
      •1•0•0•0•Updated Sep 9, 2025Sep 9, 2025

    • h2coo.full

      Public
      Python
      •0•0•0•0•Updated Aug 26, 2025Aug 26, 2025

    • oxalate

      Public
      Python
      •
      MIT License
      •1•0•0•0•Updated Aug 18, 2025Aug 18, 2025

    • PLATO-NNO

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

    • DES3

      Public
      Structure and Dynamics of Deep Eutectic Systems from Cluster-Optimized Energy Functions
      Rich Text Format
      •0•0•0•0•Updated Jul 2, 2025Jul 2, 2025

    • N3-PESs

      Public
      Fortran
      •1•0•0•0•Updated Jun 2, 2025Jun 2, 2025

    • dmae

      Public
      0•0•0•0•Updated May 28, 2025May 28, 2025

    • halobenzenes

      Public
      MDCM study of series of halobenzenes
      GNU General Public License v3.0
      •1•0•0•0•Updated Apr 10, 2025Apr 10, 2025

    • KerNN

      Public
      Pytorch implementation of the KerNN (Kernel + NN) codes
      Python
      •
      MIT License
      •1•0•0•0•Updated Apr 4, 2025Apr 4, 2025

    • Artificial_DB

      Public
      Compaining data for the paper "Augmenting chemical databases for atomistic machine learning by sampling conformational space"
      1•0•0•0•Updated Apr 3, 2025Apr 3, 2025

    • tropo_pfd

      Public
      Tropolone and PFD Potential Energy Surfaces
      Python
      •
      MIT License
      •2•0•0•0•Updated Dec 12, 2024Dec 12, 2024

    • insulin

      Public
      0•0•0•0•Updated Nov 10, 2024Nov 10, 2024

    • PhysNet_f32f64

      Public
      Single- and double-precision Codes for PhysNet
      Python
      •2•2•0•0•Updated Nov 4, 2024Nov 4, 2024

    • H2-Myoglobin

      Public
      Diffusion and Spectroscopy of H2 in Myoglobin
      Rich Text Format
      •
      MIT License
      •0•0•0•0•Updated Sep 13, 2024Sep 13, 2024

    • dmc_gpu_PhysNet

      Public
      GPU implementation of the diffusion monte carlo algorithm for use with PhysNet interatomic potentials
      Python
      •1•4•0•0•Updated Sep 4, 2024Sep 4, 2024

    • outlier

      Public
      Implementation of different versions of PhysNet DER for outlier detection in PES.
      Python
      •1•0•0•0•Updated Aug 20, 2024Aug 20, 2024

    • DES2

      Public
      Rich Text Format
      •0•0•0•0•Updated Aug 16, 2024Aug 16, 2024
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