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mlff

Build neural networks for machine learning force fields with JAX

mlhessian-tsopt

mlp_tutorial

moleculargsm

code for single-ended and double-ended molecular GSM

morfeus

A Python package for calculating molecular features

n2p2

n2p2 - A Neural Network Potential Package

neb

Nudged-Elastic Band implementation in python

nest

NEST Volume

neuralforcefield

Neural Network Force Field based on PyTorch

newtonnet

A Newtonian message passing network for deep learning of interatomic potentials and forces

nn-ensemble-relaxer

Local geometry optimizer for molecules and crystals based on active learning with neural network ensemble

normal_mode_sampling

oareactdiff

An object-aware diffusion model for generating chemical reactions

papers-for-molecular-design-using-dl

List of molecular design using Generative AI and Deep Learning

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

pyaimd

A program for ab initio molecular dynamics

pyenergydiagrams

This is a simple script to plot energy profile diagrams using Python and matplotlib.

pyfrag

pygsm

Thermal and photochemical reaction path optimization and discovery

pykan

Kolmogorov Arnold Networks

pyqmmm

Python package for working with multiscale simulation data.

pyqrc

Quick Reaction Coordinate using Python

pytorch-book

PyTorch tutorials and fun projects including neural talk, neural style, poem writing, anime generation (《深度学习框架PyTorch：入门与实战》)

pytorch-tutorial

PyTorch Tutorial for Deep Learning Researchers

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

retrek

ReTReK: data-driven ReTrosynthesis planning application using Retrosynthesis Knowledge

rxn4chemistry

Python wrapper for the IBM RXN for Chemistry API