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    15 repositories

    • mddatasetbuilder

      Public
      A script to build reference datasets for training neural network potentials from given LAMMPS trajectories.
      pythonneural-networkchemistrymolecular-dynamicsdatasetmd
      Python
      •
      GNU Lesser General Public License v3.0
      •12•37•1•1•Updated Dec 23, 2024Dec 23, 2024

    • tongzhugroup.github.io

      Public
      TeX
      •1•3•1•4•Updated Dec 8, 2024Dec 8, 2024

    • aimdfragmentation

      Public
      A automated fragmentation method for Ab Initio Molecular Dynamics (AIMD).
      pythonchemistryaimdfragmentation
      Python
      •6•8•0•1•Updated Apr 13, 2024Apr 13, 2024

    • Chapter13-tutorial

      Public
      4•11•1•0•Updated Dec 20, 2023Dec 20, 2023

    • RMG-Py

      Public
      Python version of the amazing Reaction Mechanism Generator (RMG).
      Python
      •
      Other
      •230•0•0•0•Updated Mar 19, 2023Mar 19, 2023

    • Molecule_Charge_Datasets_Collection

      Public
      0•1•0•0•Updated Mar 10, 2023Mar 10, 2023

    • symmetryfunction

      Public
      A place for group members to submit their practice
      Jupyter Notebook
      •0•1•0•0•Updated Sep 24, 2022Sep 24, 2022

    • afnmr

      Public
      Tools to compute NMR chemical shifts for biomolecules
      C
      •
      Other
      •4•0•0•0•Updated Sep 10, 2022Sep 10, 2022

    • 3D-Generative-SBDD

      Public
      💊 A 3D Generative Model for Structure-Based Drug Design (NeurIPS 2021)
      Python
      •
      MIT License
      •43•0•0•0•Updated Aug 24, 2022Aug 24, 2022

    • NNREAX

      Public
      NN PES for reactions.
      reactiondataset
      Creative Commons Attribution 4.0 International
      •0•9•1•0•Updated May 27, 2022May 27, 2022

    • .github

      Public
      0•0•0•0•Updated Jan 19, 2022Jan 19, 2022

    • DNAcode

      Public
      some codes to make the DNAcoding
      Jupyter Notebook
      •3•5•0•0•Updated Oct 1, 2021Oct 1, 2021

    • dna_comput_rawdata

      Public
      This repository contains all raw data used in the development of DNA computers in our group.
      GNU General Public License v3.0
      •0•0•0•0•Updated Oct 1, 2021Oct 1, 2021

    • ESOINN-DP

      Public
      Ab initio MD package with enhanced self organized increment high dimensional neural network
      Python
      •6•2•0•0•Updated May 6, 2021May 6, 2021

    • TRAJREAX

      Public
      Trajectories of reactive MD simulations.
      0•1•0•0•Updated Apr 18, 2021Apr 18, 2021