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1024app-android

草榴官方客户端，小草客户端，Android

3dstructgen

3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal.

aigc-llm

《构筑大语言模型应用：应用开发与架构设计》一本关于 LLM 在真实世界应用的开源电子书，介绍了大语言模型的基础知识和应用，以及如何构建自己的模型。其中包括Prompt的编写、开发和管理，探索最好的大语言模型能带来什么，以及LLM应用开发的模式和架构设计。

algorithm-visualizer

:fireworks:Interactive Online Platform that Visualizes Algorithms from Code

alignn-d-gnn

A repository for implementing graph network models based on atomic structures.

birthday

:cake:网页生日祝福

calc-ir-spectra-from-lammps

This code shows how to calculate an IR spectrum from a LAMMPS MD simulation.

cf_analyze

This code analyzes carbon fiber microstructure.

chemprop

Message Passing Neural Networks for Molecule Property Prediction

chromium

Chromium builds with codecs

crystalnet

A directed graph-based deep learning model for predicting material properties based on the CMPNN framework.

darmmi

A software for Data Analysis of Reaction Mechanisms and Molecular Information, to be used with ReaxFF simulation results

deeplearning_book_notation

LaTeX files for the Deep Learning book notation

deepmd-kit

A deep learning package for many-body potential energy representation and molecular dynamics

dftflow

An automated workflow for performing high throughput computatations on Tian-he2 supercomputer.

dmff

DMFF (Differentiable Molecular Force Field) is a Jax-based python package that provides a full differentiable implementation of molecular force field models.

draggan

Official Code for DragGAN (SIGGRAPH 2023)

evolutionary-algorithm

Evolutionary Algorithm using Python

fanqiang

翻墙-科学上网

fitsnap-lammps-ml

Software for generating SNAP machine-learning interatomic potentials

fq

:earth_americas: :statue_of_liberty: 翻墙软件不完全汇总

gopy

graph_nets

Build Graph Nets in Tensorflow

graphene

graphene-editor

Visual editor to finetune artificial Graphene samples

hellolearing

《Hello 算法》一本动画图解、能运行、可提问的数据结构与算法入门书。提供 Java, C++, Python, Go, JS, TS, C# 源代码。

i-reaxff

I-ReaxFF: stand for Intelligent-Reactive Force Field

indeedopt

An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.

jax-reaxff

JAX-ReaxFF: A Gradient Based Framework for Extremely Fast Optimization of Reactive Force Fields

jupyter

Jupyter metapackage for installation, docs and chat