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@tongzhugroup

Tong Zhu Research Group

East China Normal University
README.md

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  1. mddatasetbuilder mddatasetbuilder Public

    A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.

    Python 37 12

  2. NNREAX NNREAX Public

    NN PES for reactions.

    9

  3. aimdfragmentation aimdfragmentation Public

    A automated fragmentation method for Ab Initio Molecular Dynamics (AIMD).

    Python 8 6

  4. ESOINN-DP ESOINN-DP Public

    Forked from MingyuanXu/ESOINN-DP

    Ab initio MD package with enhanced self organized increment high dimensional neural network

    Python 2 4

  5. afnmr afnmr Public

    Forked from dacase/afnmr

    Tools to compute NMR chemical shifts for biomolecules

    C

Repositories

Showing 10 of 15 repositories
  • mddatasetbuilder Public

    A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.

    tongzhugroup/mddatasetbuilder’s past year of commit activity
    Python 37 LGPL-3.0 12 1 1 Updated Dec 23, 2024
  • tongzhugroup.github.io Public
    tongzhugroup/tongzhugroup.github.io’s past year of commit activity
    TeX 3 1 1 4 Updated Dec 8, 2024
  • aimdfragmentation Public

    A automated fragmentation method for Ab Initio Molecular Dynamics (AIMD).

    tongzhugroup/aimdfragmentation’s past year of commit activity
    Python 8 6 0 1 Updated Apr 13, 2024
  • Chapter13-tutorial Public
    tongzhugroup/Chapter13-tutorial’s past year of commit activity
    11 4 1 0 Updated Dec 20, 2023
  • RMG-Py Public Forked from ReactionMechanismGenerator/RMG-Py

    Python version of the amazing Reaction Mechanism Generator (RMG).

    tongzhugroup/RMG-Py’s past year of commit activity
    Python 0 233 0 0 Updated Mar 19, 2023
  • Molecule_Charge_Datasets_Collection Public
    tongzhugroup/Molecule_Charge_Datasets_Collection’s past year of commit activity
    1 0 0 0 Updated Mar 10, 2023
  • symmetryfunction Public

    A place for group members to submit their practice

    tongzhugroup/symmetryfunction’s past year of commit activity
    Jupyter Notebook 1 0 0 0 Updated Sep 24, 2022
  • afnmr Public Forked from dacase/afnmr

    Tools to compute NMR chemical shifts for biomolecules

    tongzhugroup/afnmr’s past year of commit activity
    C 0 4 0 0 Updated Sep 10, 2022
  • 3D-Generative-SBDD Public Forked from luost26/3D-Generative-SBDD

    💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)

    tongzhugroup/3D-Generative-SBDD’s past year of commit activity
    Python 0 MIT 43 0 0 Updated Aug 24, 2022
  • NNREAX Public

    NN PES for reactions.

    tongzhugroup/NNREAX’s past year of commit activity
    9 CC-BY-4.0 0 1 0 Updated May 27, 2022
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