Pinned Repositories
amk_tools
Generation of visualization dashboards for reaction networks in AutoMeKin, including networks, energies, molecular models and profiles, based in Bokeh
AutoMeKin
Automated discovery of reaction Mechanisms and Kinetics
FullMonte
Automated Monte Carlo Conformational Searching with Python
GRRMtools
Tools for GRRM job anaysis
NeuralForceField
Neural Network Force Field based on PyTorch
q2mm
Quantum to Molecular Mechanics (Q2MM)
quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
ReaLigands
tmQMg
Repository for the tmQMg dataset files and analysis scripts.
tmQMg-L
Repository for the tmQMg-L dataset files.
Senppoa's Repositories
Senppoa/e3nn
A modular framework for neural networks with Euclidean symmetry
Senppoa/normal_mode_sampling
Senppoa/CS_CCME_Posts
公众号推送备份
Senppoa/tmQMg-L
Repository for the tmQMg-L dataset files.
Senppoa/awesome-equivariant-network
Paper list for equivariant neural network
Senppoa/PL-MOGA
Pareto Lighthouse Multiobjective Genetic Algorithm for the de novo design of transition metal complexes.
Senppoa/TEPid
Senppoa/chemoton
Senppoa/mlp_tutorial
Senppoa/3D-MIL-QSSR
Senppoa/morfeus
A Python package for calculating molecular features
Senppoa/catmap
Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening
Senppoa/OAReactDiff
An object-aware diffusion model for generating chemical reactions
Senppoa/mace-jax
Equivariant machine learning interatomic potentials in JAX.
Senppoa/PyAIMD
A program for ab initio molecular dynamics
Senppoa/ReaLigands
Senppoa/NN-ensemble-relaxer
Local geometry optimizer for molecules and crystals based on active learning with neural network ensemble
Senppoa/pyQMMM
Python package for working with multiscale simulation data.
Senppoa/papers-for-molecular-design-using-DL
List of molecular design using Generative AI and Deep Learning
Senppoa/szaboqc
《现代量子化学》汉化版
Senppoa/NEST
NEST Volume
Senppoa/GB_GA
graph-based genetic algorithm for de novo molecular design
Senppoa/rxn4chemistry
Python wrapper for the IBM RXN for Chemistry API
Senppoa/NeuralForceField
Neural Network Force Field based on PyTorch
Senppoa/AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Senppoa/AaronTools-docs
AaronTools documentation
Senppoa/pyGSM
Thermal and photochemical reaction path optimization and discovery
Senppoa/HelloGitHub
:octocat: 分享 GitHub 上有趣、入门级的开源项目。Share interesting, entry-level open source projects on GitHub.
Senppoa/GitHub520
:kissing_heart: 让你“爱”上 GitHub,解决访问时图裂、加载慢的问题。(无需安装)
Senppoa/mace-layer
Higher order equivariant graph neural networks for 3D point clouds