tongzhugroup/mddatasetbuilder

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

Language: Python - Size: 279 KB - Last synced: 22 days ago - Pushed: 23 days ago - Stars: 36 - Forks: 11

tongzhugroup/tongzhugroup.github.io

Language: TeX - Size: 3.08 MB - Last synced: about 1 month ago - Pushed: about 1 month ago - Stars: 3 - Forks: 1

tongzhugroup/Chapter13-tutorial

Size: 140 MB - Last synced: 6 months ago - Pushed: 6 months ago - Stars: 6 - Forks: 3

tongzhugroup/symmetryfunction

A place for group members to submit their practice

Language: Jupyter Notebook - Size: 2.64 MB - Last synced: 8 months ago - Pushed: over 1 year ago - Stars: 1 - Forks: 0

tongzhugroup/3D-Generative-SBDD Fork of luost26/3D-Generative-SBDD

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

Size: 4.58 MB - Last synced: 8 months ago - Pushed: almost 2 years ago - Stars: 0 - Forks: 1

tongzhugroup/aimdfragmentation

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

Language: Python - Size: 129 KB - Last synced: 10 months ago - Pushed: about 3 years ago - Stars: 7 - Forks: 5

tongzhugroup/Molecule_Charge_Datasets_Collection

Size: 36.9 MB - Last synced: about 1 year ago - Pushed: about 1 year ago - Stars: 0 - Forks: 0

tongzhugroup/DNAcode Fork of Eipgen/DNAcode

some codes to make the DNAcoding

Language: Jupyter Notebook - Size: 3.23 MB - Last synced: over 1 year ago - Pushed: over 2 years ago - Stars: 3 - Forks: 1

tongzhugroup/NNREAX

NN PES for reactions.

Size: 198 MB - Last synced: over 1 year ago - Pushed: about 2 years ago - Stars: 3 - Forks: 0

tongzhugroup/afnmr Fork of dacase/afnmr

Tools to compute NMR chemical shifts for biomolecules

Language: C - Size: 8.18 MB - Last synced: over 1 year ago - Pushed: over 1 year ago - Stars: 0 - Forks: 0

tongzhugroup/.github

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tongzhugroup/dna_comput_rawdata

This repository contains all raw data used in the development of DNA computers in our group.

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tongzhugroup/ESOINN-DP Fork of MingyuanXu/ESOINN-DP

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

Size: 4.44 MB - Last synced: over 1 year ago - Pushed: about 3 years ago - Stars: 1 - Forks: 3

tongzhugroup/TRAJREAX

Trajectories of reactive MD simulations.

Size: 363 KB - Last synced: over 1 year ago - Pushed: about 3 years ago - Stars: 1 - Forks: 0