Senppoa

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

quacc

quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.

tmQMg-L

Repository for the tmQMg-L dataset files.

3D-MIL-QSSR

AIMNet2

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

catmap

Catalyst Micro-kinetic Analysis Package for automated creation of micro-kinetic models used in catalyst screening

chemoton

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

EquiReact

GDPy

Generating Deep Potential with Python

mlp_tutorial

morfeus

A Python package for calculating molecular features

normal_mode_sampling

OAReactDiff

An object-aware diffusion model for generating chemical reactions

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.

PyFrag

pyQRC

Quick Reaction Coordinate using Python

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.

TEPid

torchmd

End-To-End Molecular Dynamics (MD) Engine using PyTorch

TS-tools

This is the repository corresponding to the TS-tools project.