Repositories list

• Asparagus

  Public
  Program Package for Sampling, Training and Applying ML-based Potential models

  Python

  •

  Other

  •66 forks•1212 stars•00 issues•11 pull request•Updated Apr 20, 2026Apr 20, 2026

• PhysNet-TF2

  Public
  TensorFlow 2 PhysNet implementation

  Python

  •

  MIT License

  •00 forks•22 stars•00 issues•00 pull requests•Updated Mar 13, 2026Mar 13, 2026

• MDCM

  Public
  ML code to fit Minimal Distributed Charge Models (MDCMs)

  Fortran

  •

  GNU General Public License v3.0

  •22 forks•33 stars•00 issues•00 pull requests•Updated Feb 12, 2026Feb 12, 2026

• practice

  Public
  Python

  •00 forks•00 stars•00 issues•00 pull requests•Updated Jan 27, 2026Jan 27, 2026

• h2coo.final

  Public
  Python

  •00 forks•00 stars•00 issues•00 pull requests•Updated Jan 20, 2026Jan 20, 2026

• environment

  Public
  Python

  •00 forks•00 stars•00 issues•00 pull requests•Updated Jan 20, 2026Jan 20, 2026

• cluster

  Public
  GNU General Public License v3.0

  •00 forks•00 stars•00 issues•00 pull requests•Updated Sep 15, 2025Sep 15, 2025

• NN-STD-O3

  Public
  NN-STD model for O3

  Fortran

  •

  GNU General Public License v3.0

  •00 forks•00 stars•00 issues•00 pull requests•Updated Sep 11, 2025Sep 11, 2025

• water.kernn.mdcm

  Public
  Jupyter Notebook

  •11 fork•00 stars•00 issues•00 pull requests•Updated Sep 9, 2025Sep 9, 2025

• h2coo.full

  Public
  Python

  •00 forks•00 stars•00 issues•00 pull requests•Updated Aug 26, 2025Aug 26, 2025

• oxalate

  Public
  Python

  •

  MIT License

  •11 fork•00 stars•00 issues•00 pull requests•Updated Aug 18, 2025Aug 18, 2025

• PLATO-NNO

  Public
  GNU General Public License v3.0

  •00 forks•00 stars•00 issues•00 pull requests•Updated Jul 22, 2025Jul 22, 2025

• DES3

  Public
  Structure and Dynamics of Deep Eutectic Systems from Cluster-Optimized Energy Functions

  Rich Text Format

  •00 forks•00 stars•00 issues•00 pull requests•Updated Jul 2, 2025Jul 2, 2025

• N3-PESs

  Public
  Fortran

  •00 forks•00 stars•00 issues•00 pull requests•Updated Jun 2, 2025Jun 2, 2025

• dmae

  Public
  00 forks•00 stars•00 issues•00 pull requests•Updated May 28, 2025May 28, 2025

• halobenzenes

  Public
  MDCM study of series of halobenzenes

  GNU General Public License v3.0

  •11 fork•00 stars•00 issues•00 pull requests•Updated Apr 10, 2025Apr 10, 2025

• KerNN

  Public
  Pytorch implementation of the KerNN (Kernel + NN) codes

  Python

  •

  MIT License

  •11 fork•00 stars•00 issues•00 pull requests•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"

  11 fork•00 stars•00 issues•00 pull requests•Updated Apr 3, 2025Apr 3, 2025

• tropo_pfd

  Public
  Tropolone and PFD Potential Energy Surfaces

  Python

  •

  MIT License

  •22 forks•00 stars•00 issues•00 pull requests•Updated Dec 12, 2024Dec 12, 2024

• insulin

  Public
  00 forks•00 stars•00 issues•00 pull requests•Updated Nov 10, 2024Nov 10, 2024

• PhysNet_f32f64

  Public
  Single- and double-precision Codes for PhysNet

  Python

  •22 forks•22 stars•00 issues•00 pull requests•Updated Nov 4, 2024Nov 4, 2024

• H2-Myoglobin

  Public
  Diffusion and Spectroscopy of H2 in Myoglobin

  Rich Text Format

  •

  MIT License

  •00 forks•00 stars•00 issues•00 pull requests•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

  •11 fork•44 stars•00 issues•00 pull requests•Updated Sep 4, 2024Sep 4, 2024

• outlier

  Public
  Implementation of different versions of PhysNet DER for outlier detection in PES.

  Python

  •11 fork•00 stars•00 issues•00 pull requests•Updated Aug 20, 2024Aug 20, 2024

• DES2

  Public
  Rich Text Format

  •00 forks•00 stars•00 issues•00 pull requests•Updated Aug 16, 2024Aug 16, 2024

• kMDCM

  Public
  Python

  •11 fork•11 star•00 issues•00 pull requests•Updated 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

  •22 forks•22 stars•00 issues•00 pull requests•Updated May 6, 2024May 6, 2024

• H2COO-PhysNet

  Public
  Python

  •00 forks•00 stars•00 issues•00 pull requests•Updated Mar 27, 2024Mar 27, 2024

• noise

  Public
  00 forks•00 stars•00 issues•00 pull requests•Updated Feb 21, 2024Feb 21, 2024

• physnet-pycharmm

  Public
  Python

  •11 fork•00 stars•00 issues•11 pull request•Updated Feb 20, 2024Feb 20, 2024