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/ard_gsm
Automated reaction discovery and dataset generation with the growing string method
Senppoa/wxpy
微信机器人 / 可能是最优雅的微信个人号 API ✨✨
Senppoa/aipes
AIPES is a library that combines the subroutines provided by the atomic simulation environment (ASE), such as the dimer method, nudged elastic band (NEB), molecular dynamics (MD), and global optimization (GO), with machine learning techniques. The key idea is to predict the potential energy surface (PES) with machine learning based calculator train
Senppoa/gr2moc
Interface Fortran90 code between GRRM14 and MOPAC
Senppoa/neb
Nudged-Elastic Band implementation in python
Senppoa/liaoxuefeng-tutorials
用 Python 自动整理廖雪峰的 Git, Python 2/3, JavaScript 教程,保存为 HTML 格式,可用于制作电子书
Senppoa/rxnlvl
A simple python package for drawing attractive chemical reaction energy level diagrams