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/amk_tools
Generation of visualization dashboards for reaction networks in AutoMeKin, including networks, energies, molecular models and profiles, based in Bokeh
Senppoa/AutoMeKin
Automated discovery of reaction Mechanisms and Kinetics
Senppoa/quacc
quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
Senppoa/tmQMg-L
Repository for the tmQMg-L dataset files.
Senppoa/AIMNet2
Senppoa/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
Senppoa/autodE
automated reaction profile generation
Senppoa/awesome-equivariant-network
Paper list for equivariant neural network
Senppoa/chemspax
A Python tool for local chemical space exploration of any structure based on their 3D geometry
Senppoa/CS_CCME_Posts
公众号推送备份
Senppoa/e3nn
A modular framework for neural networks with Euclidean symmetry
Senppoa/EquiReact
Senppoa/FeNNol
Force-field-enhanced Neural Networks optimized library
Senppoa/GDPy
Generating Deep Potential with Python
Senppoa/mlatom
AI-enhanced computational chemistry
Senppoa/MLHessian-TSopt
Senppoa/NewtonNet
A Newtonian message passing network for deep learning of interatomic potentials and forces
Senppoa/normal_mode_sampling
Senppoa/PL-MOGA
Pareto Lighthouse Multiobjective Genetic Algorithm for the de novo design of transition metal complexes.
Senppoa/PSEvolve
PSEvolve is a graph-based genetic algorithm for molecular design
Senppoa/PyEnergyDiagrams
This is a simple script to plot energy profile diagrams using Python and matplotlib.
Senppoa/PyFrag
Senppoa/pykan
Kolmogorov Arnold Networks
Senppoa/pyQRC
Quick Reaction Coordinate using Python
Senppoa/SchNet4AIM
This repository gathers the SchNet4AIM code along with some instructions and readme files.
Senppoa/shs4py
Python-base script to calculate Scaled Hypersphere Searching method
Senppoa/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.
Senppoa/TEPid
Senppoa/torchmd
End-To-End Molecular Dynamics (MD) Engine using PyTorch
Senppoa/TS-tools
This is the repository corresponding to the TS-tools project.