Repositories list

• Asparagus

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

  Python

  •

  Other

  •3•8•0•0•Updated Nov 28, 2024Nov 28, 2024

• KerNN

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

  Python

  •1•0•0•0•Updated Nov 22, 2024Nov 22, 2024

• insulin

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

• PhysNet_f32f64

  Public
  Single- and double-precision Codes for PhysNet

  Python

  •1•0•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•3•0•0•Updated Sep 4, 2024Sep 4, 2024

• DES2

  Public
  Rich Text Format

  •0•0•0•0•Updated Aug 16, 2024Aug 16, 2024

• kMDCM

  Public
  Python

  •1•1•0•0•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/10.1002/jcc.27367

  Python

  •1•0•0•0•Updated May 6, 2024May 6, 2024

• N3-PESs

  Public
  Fortran

  •0•0•0•0•Updated Apr 29, 2024Apr 29, 2024

• H2COO-PhysNet

  Public
  Python

  •0•0•0•0•Updated Mar 27, 2024Mar 27, 2024

• MDCM

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

  Fortran

  •

  GNU General Public License v3.0

  •2•2•0•0•Updated Mar 14, 2024Mar 14, 2024

• noise

  Public
  0•0•0•0•Updated Feb 21, 2024Feb 21, 2024

• physnet-pycharmm

  Public
  Python

  •1•0•0•1•Updated Feb 20, 2024Feb 20, 2024

• MP2-HeH2P-PES

  Public
  Potential energy surface of HeH2P using MP2 method

  Fortran

  •1•0•0•0•Updated Dec 11, 2023Dec 11, 2023

• vpt2_tutorial

  Public
  Tutorial describing the use of external potential energy surfaces (PhysNet) in Gaussian for the calculation of VPT2 Frequencies

  Python

  •1•3•0•0•Updated Nov 3, 2023Nov 3, 2023

• Criegee-CASPT2

  Public
  0•0•0•0•Updated Jul 6, 2023Jul 6, 2023

• Hydra

  Public
  Extended training set for AC2, LS2 and LS3

  0•0•0•0•Updated Jun 27, 2023Jun 27, 2023

• DBB_Ca

  Public
  Data set used to learn a representation of the potential energy surface for the 2,3-dibromobutadiene with calcium

  0•0•0•0•Updated Apr 28, 2023Apr 28, 2023

• rgh2

  Public
  Fortran

  •0•0•0•0•Updated Feb 8, 2023Feb 8, 2023

• N2O_SF6_Xe

  Public
  Python

  •0•0•0•0•Updated Jan 25, 2023Jan 25, 2023

• N2O-PESs

  Public
  Fortran

  •4•0•0•0•Updated Jan 23, 2023Jan 23, 2023

• PhysNet_DER

  Public
  Implementation of Deep Evidential Regression method for the PhysNet model

  Python

  •2•1•0•0•Updated Nov 2, 2022Nov 2, 2022

• PhysNet

  Public
  Code for training PhysNet models

  Python

  •

  MIT License

  •26•93•5•0•Updated Oct 16, 2022Oct 16, 2022

• Eutectic

  Public
  Experimental data and simulated script and data files for the publication https://doi.org/10.1021/jacs.2c04169

  Rich Text Format

  •0•0•0•0•Updated Jul 22, 2022Jul 22, 2022

• DCM-CHARMM-Test-Suite

  Public
  Comprehensively test functionality, stability and speed of DCM routines in CHARMM (for development use)

  Rich Text Format

  •0•0•0•0•Updated Jul 14, 2022Jul 14, 2022

• PhysNet2

  Public
  PhysNet program package for training of the PhysNet model and application in ASE and PyCHARMM

  Rich Text Format

  •1•1•0•0•Updated Jul 14, 2022Jul 14, 2022

• PhysNet-formic-acid-PES

  Public
  PhysNet based CCSD(T) Quality PES for FAM/FAD

  Python

  •0•0•0•0•Updated Apr 12, 2022Apr 12, 2022

• TI-code

  Public
  Shell script to perform thermodynamic integration calculations with CHARMM

  Shell

  •

  GNU General Public License v3.0

  •0•0•0•0•Updated Mar 9, 2022Mar 9, 2022

• STD

  Public
  Python

  •2•2•0•0•Updated Nov 4, 2021Nov 4, 2021