Tang Kun's repositories
tmQMg-L
Repository for the tmQMg-L dataset files.
aqme
Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io
autodE
automated reaction profile generation
awesome-equivariant-network
Paper list for equivariant neural network
chemspax
A Python tool for local chemical space exploration of any structure based on their 3D geometry
CS_CCME_Posts
公众号推送备份
e3nn
A modular framework for neural networks with Euclidean symmetry
FeNNol
Force-field-enhanced Neural Networks optimized library
GDPy
Generating Deep Potential with Python
mlatom
AI-enhanced computational chemistry
NewtonNet
A Newtonian message passing network for deep learning of interatomic potentials and forces
PL-MOGA
Pareto Lighthouse Multiobjective Genetic Algorithm for the de novo design of transition metal complexes.
PSEvolve
PSEvolve is a graph-based genetic algorithm for molecular design
PyEnergyDiagrams
This is a simple script to plot energy profile diagrams using Python and matplotlib.
pykan
Kolmogorov Arnold Networks
pyQRC
Quick Reaction Coordinate using Python
SchNet4AIM
This repository gathers the SchNet4AIM code along with some instructions and readme files.
shs4py
Python-base script to calculate Scaled Hypersphere Searching method
suyu
suyu, pronounced "sue-you" (wink wink) is the continuation of the world's most popular, open-source, Nintendo Switch emulator, yuzu. It is written in C++ with portability in mind, and we actively maintain builds for Windows, Linux and Android.
torchmd
End-To-End Molecular Dynamics (MD) Engine using PyTorch
TS-tools
This is the repository corresponding to the TS-tools project.