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drfp

An NLP-inspired chemical reaction fingerprint based on basic set arithmetic.

e3nn

A modular framework for neural networks with Euclidean symmetry

edgegat

graph neural network layer for Deep Graph Library with pytorch backend

egret

equireact

fennol

Force-field-enhanced Neural Networks optimized library

fullmonte

Automated Monte Carlo Conformational Searching with Python

gb_ga

graph-based genetic algorithm for de novo molecular design

gdpy

Generating Deep Potential with Python

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）

gln

Implementation of Retrosynthesis Prediction with Conditional Graph Logic Network

gnn-sc-afir

gr2moc

Interface Fortran90 code between GRRM14 and MOPAC

gram

grrm2xtb

A python3 script to use XTB for GRRM.

grrmtools

Tools for GRRM job anaysis

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.

heron

irc_scripts

一些制作Gaussian程序跑出IRC每个点的DORI和Mayer键级分析的脚本。

janus

Code for the paper "JANUS: Parallel Tempered Genetic Algorithm Guided by Deep Neural Networks for Inverse Molecular Design"

kgcn

A graph-based deep learning framework for life science

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

mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

mace-jax

Equivariant machine learning interatomic potentials in JAX.

mace-layer

Higher order equivariant graph neural networks for 3D point clouds

mace-tutorials

Collection of tutorials to use the MACE machine learning force field.

matgl

Graph deep learning library for materials

mepplot

A GUI program for plotting Minimal energy path on potential energy surface.

micki

Object-oriented microkinetic modeling package using ASE

mlatom

AI-enhanced computational chemistry